(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 671618
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(c(cc1)O)OC)C(=O)NC1CC1
• Canonical SMILES: COc1cc(ccc1O)CN1C[C@@H](C[C@H]1C(=O)NC1CC1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N4O3S/c1-30-21-10-14(6-9-20(21)28)12-27-13-16(11-19(27)22(29)24-15-7-8-15)31-23-25-17-4-2-3-5-18(17)26-23/h2-6,9-10,15-16,19,28H,7-8,11-13H2,1H3,(H,24,29)(H,25,26)/t16-,19+/m1/s1
• InChIKey: RSDSBMBYIDASOQ-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-cyclopropyl-1-(4-hydroxy-3-methoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.811871
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4220363
• LogD (pH = 7.4): 2.8923533
• Log P: 3.088782
• 摩尔折射率: 120.7785 cm^3
• 极化性: 48.276028 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.89
• LOG S: -4.04
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 6