methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-[(2-methoxyethyl)carbamoyl]pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 371055
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(C(=O)OC)cc1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(=O)OC)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H28N4O4S/c1-31-12-11-25-22(29)21-13-18(33-24-26-19-5-3-4-6-20(19)27-24)15-28(21)14-16-7-9-17(10-8-16)23(30)32-2/h3-10,18,21H,11-15H2,1-2H3,(H,25,29)(H,26,27)/t18-,21+/m1/s1
• InChIKey: YVCOXJNJWXOHQP-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-[(2-methoxyethyl)carbamoyl]pyrrolidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-[(2-methoxyethyl)carbamoyl]pyrrolidin-1-yl]methyl}benzoate
• 别名: methyl 4-[((2S,4R)-4-(1H-benzimidazol-2-ylthio)-2-{[(2-methoxyethyl)amino]carbonyl}-1-pyrrolidinyl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 10.435289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3864717
• LogD (pH = 7.4): 2.8502781
• Log P: 3.0409555
• 摩尔折射率: 128.192 cm^3
• 极化性: 50.99234 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.76
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 8