N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase编号: 584647
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1cncnc1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1cncnc1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H24N4O3S/c1-24(22,23)5-4-16(21)19-15-10-20(9-14(15)13-2-3-13)8-12-6-17-11-18-7-12/h6-7,11,13-15H,2-5,8-10H2,1H3,(H,19,21)/t14-,15+/m1/s1
• InChIKey: OQFBYCBDSIFWHF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(5-pyrimidinylmethyl)-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.871325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3723707
• LogD (pH = 7.4): -1.5358706
• Log P: -1.5020585
• 摩尔折射率: 91.5793 cm^3
• 极化性: 36.133144 Å^3
• 极化表面积: 92.26 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: 6
• 质子供体: 1
• Log P: -1.92
• LOG S: -1.44
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7