(3S,4R)-1-(4-chloro-2-methylbenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 825335
• 分子式: C17H25ClN2O
• 平均质量: 308.8462
• 单一同位素质量: 308.16554111
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)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(cc1C)Cl
• InChI: InChI=1S/C17H25ClN2O/c1-5-6-13-10-20(11-16(13)19(3)4)17(21)15-8-7-14(18)9-12(15)2/h7-9,13,16H,5-6,10-11H2,1-4H3/t13-,16-/m1/s1
• InChIKey: OGMPEBBILMEJSW-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-chloro-2-methylbenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(4-chloro-2-methylbenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(4-chloro-2-methylbenzoyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.49760553
• LogD (pH = 7.4): 2.0657604
• Log P: 3.7240117
• 摩尔折射率: 88.9799 cm^3
• 极化性: 34.161644 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: 2.86
• LOG S: -3.9
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4