N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase编号: 793936
• 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)Cc1ncccn1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1ncccn1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H24N4O3S/c1-24(22,23)8-5-16(21)19-14-10-20(9-13(14)12-3-4-12)11-15-17-6-2-7-18-15/h2,6-7,12-14H,3-5,8-11H2,1H3,(H,19,21)/t13-,14+/m1/s1
• InChIKey: FSCMEBWNEPIDBT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.883034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0044011
• LogD (pH = 7.4): -0.92609864
• Log P: -0.9250032
• 摩尔折射率: 91.09 cm^3
• 极化性: 36.134743 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: -0.81
• LOG S: -2.39
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7