3-methanesulfonyl-N-[(3R,4S)-4-(propan-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 858309
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@H](CN(C1)Cc1ncccc1)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccccn1)CCS(=O)(=O)C
• InChI: InChI=1S/C17H27N3O3S/c1-13(2)15-11-20(10-14-6-4-5-8-18-14)12-16(15)19-17(21)7-9-24(3,22)23/h4-6,8,13,15-16H,7,9-12H2,1-3H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: QXCHPPWBOXDHDS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonyl-N-[(3R,4S)-4-(propan-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(2-pyridinylmethyl)-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.201564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97636825
• LogD (pH = 7.4): -0.27404517
• Log P: -0.25102273
• 摩尔折射率: 94.0381 cm^3
• 极化性: 37.719334 Å^3
• 极化表面积: 79.37 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: 1
• Log P: -0.35
• LOG S: -1.49
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7