(3R,4S)-1-(4-methanesulfonylbenzoyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 739834
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)C(=O)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H26N2O3S/c1-12(2)15-10-19(11-16(15)18(3)4)17(20)13-6-8-14(9-7-13)23(5,21)22/h6-9,12,15-16H,10-11H2,1-5H3/t15-,16+/m1/s1
• InChIKey: JCHRXMVLQIBALC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(4-methanesulfonylbenzoyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-1-(4-methanesulfonylbenzoyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-N,N-dimethyl-1-[4-(methylsulfonyl)benzoyl]-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 19.669662
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.86414933
• LogD (pH = 7.4): 0.8326585
• Log P: 1.2893045
• 摩尔折射率: 93.0851 cm^3
• 极化性: 36.514603 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.14
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4