N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 710355
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](NC(=O)C2(CC2)c2ccccc2)C1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CC1)c1ccccc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H26N2O3S/c1-13(2)15-11-20(24(3,22)23)12-16(15)19-17(21)18(9-10-18)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: AEHWTRDNGVIJIQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-1-phenylcyclopropane-1-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.237949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.562693
• LogD (pH = 7.4): 1.5626931
• Log P: 1.5626931
• 摩尔折射率: 93.3817 cm^3
• 极化性: 37.494858 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.48
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4