(3S,4R)-1-cyclopentanecarbonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 664304
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(C(=O)C2CCCC2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)C1CCCC1)C
• InChI: InChI=1S/C19H28N2O/c1-14-8-10-15(11-9-14)17-12-21(13-18(17)20(2)3)19(22)16-6-4-5-7-16/h8-11,16-18H,4-7,12-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: ARLTVGUGIVKYDA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-cyclopentanecarbonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-cyclopentanecarbonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(cyclopentylcarbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.26908225
• LogD (pH = 7.4): 2.0123549
• Log P: 3.1793926
• 摩尔折射率: 90.9988 cm^3
• 极化性: 35.484 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.02
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3