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

• ChemBase编号: 685061
• 分子式: C17H24Cl2N2O
• 平均质量: 343.29126
• 单一同位素质量: 342.12656876
• SMILES: N1(C(=O)Cc2cc(c(cc2)Cl)Cl)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)Cc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C17H24Cl2N2O/c1-11(2)13-9-21(10-16(13)20(3)4)17(22)8-12-5-6-14(18)15(19)7-12/h5-7,11,13,16H,8-10H2,1-4H3/t13-,16+/m0/s1
• InChIKey: VLUBMVMDPSGIKN-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-dichlorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(3,4-dichlorophenyl)acetyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4034396
• LogD (pH = 7.4): 1.9636215
• Log P: 3.6372507
• 摩尔折射率: 92.7425 cm^3
• 极化性: 36.35506 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.71
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4