methyl 4-{[(2S,4R)-2-(dimethylcarbamoyl)-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 401695
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1ncccc1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1ccccn1
• InChI: InChI=1S/C21H25N3O3S/c1-23(2)20(25)18-12-17(28-19-6-4-5-11-22-19)14-24(18)13-15-7-9-16(10-8-15)21(26)27-3/h4-11,17-18H,12-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: ZDDHBXJWBWLARN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2S,4R)-2-(dimethylcarbamoyl)-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2S,4R)-2-(dimethylcarbamoyl)-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate
• 别名: methyl 4-{[(2S,4R)-2-[(dimethylamino)carbonyl]-4-(2-pyridinylthio)-1-pyrrolidinyl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0233802
• LogD (pH = 7.4): 2.5084922
• Log P: 2.717884
• 摩尔折射率: 111.818 cm^3
• 极化性: 43.24003 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.83
• LOG S: -2.64
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6