2-[(3S,4R)-3-cyclopropyl-4-methanesulfonamidopyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 674625
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)NCc1ncccc1)C
• Canonical SMILES: O=C(CN1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1)NCc1ccccn1
• InChI: InChI=1S/C16H24N4O3S/c1-24(22,23)19-15-10-20(9-14(15)12-5-6-12)11-16(21)18-8-13-4-2-3-7-17-13/h2-4,7,12,14-15,19H,5-6,8-11H2,1H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: SCVAFLAMWXNJIL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-methanesulfonamidopyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(3S,4R)-3-cyclopropyl-4-methanesulfonamidopyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-{(3S*,4R*)-3-cyclopropyl-4-[(methylsulfonyl)amino]-1-pyrrolidinyl}-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.446508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3271558
• LogD (pH = 7.4): -1.1904979
• Log P: -1.1145523
• 摩尔折射率: 90.0501 cm^3
• 极化性: 36.31253 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -1.52
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6