N-[(3R,4S)-1-(cyclopropylmethyl)-4-phenylpyrrolidin-3-yl]-2-methanesulfonamidoacetamide

• ChemBase编号: 346073
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@H](CN(C1)CC1CC1)c1ccccc1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1c1ccccc1)CC1CC1)CNS(=O)(=O)C
• InChI: InChI=1S/C17H25N3O3S/c1-24(22,23)18-9-17(21)19-16-12-20(10-13-7-8-13)11-15(16)14-5-3-2-4-6-14/h2-6,13,15-16,18H,7-12H2,1H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: QCTUVAWCWAKVJH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclopropylmethyl)-4-phenylpyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclopropylmethyl)-4-phenylpyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• 别名: N~1~-[(3R*,4S*)-1-(cyclopropylmethyl)-4-phenyl-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.172453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1960359
• LogD (pH = 7.4): -1.5539489
• Log P: -0.2872829
• 摩尔折射率: 92.8062 cm^3
• 极化性: 37.187775 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.63
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6