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

• ChemBase编号: 748566
• 分子式: C17H26N2
• 平均质量: 258.40174
• 单一同位素质量: 258.20959884
• SMILES: [C@@H]1([C@@H](CN(C1)CC1CC1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)CC1CC1)C
• InChI: InChI=1S/C17H26N2/c1-13-4-8-15(9-5-13)16-11-19(10-14-6-7-14)12-17(16)18(2)3/h4-5,8-9,14,16-17H,6-7,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: KVMOPJSJYPFUFT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(cyclopropylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(cyclopropylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(cyclopropylmethyl)-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): -0.76766455
• LogD (pH = 7.4): 0.37782714
• Log P: 3.064142
• 摩尔折射率: 82.0684 cm^3
• 极化性: 32.083427 Å^3
• 极化表面积: 6.48 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: 2.83
• LOG S: -2.49
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4