(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 547286
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: N1(C(=O)c2cc(c(cc2)OC)Cl)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C17H25ClN2O2/c1-5-6-13-10-20(11-15(13)19(2)3)17(21)12-7-8-16(22-4)14(18)9-12/h7-9,13,15H,5-6,10-11H2,1-4H3/t13-,15-/m1/s1
• InChIKey: JMYQYAJGKYHXGX-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-chloro-4-methoxybenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(3-chloro-4-methoxybenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(3-chloro-4-methoxybenzoyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17348714
• LogD (pH = 7.4): 1.3946677
• Log P: 3.052919
• 摩尔折射率: 90.4019 cm^3
• 极化性: 34.939533 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5