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

• ChemBase编号: 781894
• 分子式: C18H28N2
• 平均质量: 272.42832
• 单一同位素质量: 272.22524891
• SMILES: [C@@H]1([C@@H](CN(C1)CC1CCC1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)CC1CCC1)C
• InChI: InChI=1S/C18H28N2/c1-14-7-9-16(10-8-14)17-12-20(11-15-5-4-6-15)13-18(17)19(2)3/h7-10,15,17-18H,4-6,11-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: HKILTNIYKPANBE-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.3525691
• LogD (pH = 7.4): 0.65985405
• Log P: 3.5087106
• 摩尔折射率: 86.6694 cm^3
• 极化性: 33.930267 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: 3.39
• LOG S: -3.07
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4