methyl 4-{[(2S,4S)-2-({2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}carbamoyl)-4-(pyrimidin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 369277
• 分子式: C32H31N5O3S
• 平均质量: 565.68524
• 单一同位素质量: 565.21476088
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1ncccn1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)Sc1ncccn1
• InChI: InChI=1S/C32H31N5O3S/c1-40-31(39)24-9-7-21(8-10-24)19-37-20-26(41-32-33-15-4-16-34-32)18-29(37)30(38)35-25-14-13-23-12-11-22-5-2-3-6-27(22)36-28(23)17-25/h2-10,13-17,26,29,36H,11-12,18-20H2,1H3,(H,35,38)/t26-,29-/m0/s1
• InChIKey: SFJKXKIKNTZGEL-WNJJXGMVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2S,4S)-2-({2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}carbamoyl)-4-(pyrimidin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2S,4S)-2-({2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}carbamoyl)-4-(pyrimidin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate
• 别名: methyl 4-{[(2S,4S)-2-[(10,11-dihydro-5H-dibenzo[b,f]azepin-3-ylamino)carbonyl]-4-(2-pyrimidinylthio)-1-pyrrolidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.516378
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.685011
• LogD (pH = 7.4): 5.817145
• Log P: 5.8933096
• 摩尔折射率: 163.6998 cm^3
• 极化性: 61.795128 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.35
• LOG S: -7.75
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7