(2S,4S)-N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 327594
• 分子式: C34H37N5O2S
• 平均质量: 579.75488
• 单一同位素质量: 579.26679645
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1nc(ccn1)C)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@H](C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)Sc1nccc(n1)C
• InChI: InChI=1S/C34H37N5O2S/c1-21-16-32(41-4)22(2)15-26(21)19-39-20-28(42-34-35-14-13-23(3)36-34)18-31(39)33(40)37-27-12-11-25-10-9-24-7-5-6-8-29(24)38-30(25)17-27/h5-8,11-17,28,31,38H,9-10,18-20H2,1-4H3,(H,37,40)/t28-,31-/m0/s1
• InChIKey: HBNUCUTZBHZGNT-IZEXYCQBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-1-(4-methoxy-2,5-dimethylbenzyl)-4-[(4-methyl-2-pyrimidinyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516384
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.20514
• LogD (pH = 7.4): 6.684578
• Log P: 6.890374
• 摩尔折射率: 172.8116 cm^3
• 极化性: 65.19664 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.75
• LOG S: -8.49
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6