(3S,4S)-4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-1-(4-methoxybenzoyl)pyrrolidin-3-ol

• ChemBase编号: 717551
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H]([C@H](C1)O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N(Cc1ccc2c(c1)nsn2)C)O
• InChI: InChI=1S/C20H22N4O3S/c1-23(10-13-3-8-16-17(9-13)22-28-21-16)18-11-24(12-19(18)25)20(26)14-4-6-15(27-2)7-5-14/h3-9,18-19,25H,10-12H2,1-2H3/t18-,19-/m0/s1
• InChIKey: CWHRIQGPLOANPG-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-1-(4-methoxybenzoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165086
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.065167114
• LogD (pH = 7.4): 1.6758798
• Log P: 2.258221
• 摩尔折射率: 108.1708 cm^3
• 极化性: 42.204617 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.49
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4