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

• ChemBase编号: 453033
• 分子式: C33H32FN3O2S
• 平均质量: 553.6894832
• 单一同位素质量: 553.2199265
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C33H32FN3O2S/c1-39-27-14-16-28(17-15-27)40-29-19-32(37(21-29)20-22-6-11-25(34)12-7-22)33(38)35-26-13-10-24-9-8-23-4-2-3-5-30(23)36-31(24)18-26/h2-7,10-18,29,32,36H,8-9,19-21H2,1H3,(H,35,38)/t29-,32+/m1/s1
• InChIKey: JGJKILMQURKFHI-PPTMTGTBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.516382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.620556
• LogD (pH = 7.4): 6.977093
• Log P: 7.1195874
• 摩尔折射率: 161.7438 cm^3
• 极化性: 61.301243 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 7.5
• LOG S: -8.07
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6