1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase编号: 427783
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)Cc2ccc(S(=O)(=O)C)cc2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)C(=O)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H26N2O3S/c1-19(2)17-12-20(11-16(17)14-6-7-14)18(21)10-13-4-8-15(9-5-13)24(3,22)23/h4-5,8-9,14,16-17H,6-7,10-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: BCXLPALSJRRYGA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-(4-methanesulfonylphenyl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-{[4-(methylsulfonyl)phenyl]acetyl}-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 19.698215
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4276836
• LogD (pH = 7.4): -0.8670812
• Log P: 0.805744
• 摩尔折射率: 95.3343 cm^3
• 极化性: 37.841717 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.26
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5