5-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 770750
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(N(C)C)cc1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H30N4/c1-16-6-9-18(10-7-16)19-14-25(15-20(19)23(2)3)13-17-8-11-21(22-12-17)24(4)5/h6-12,19-20H,13-15H2,1-5H3/t19-,20+/m0/s1
• InChIKey: QHQIQTCERXLILQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.188783
• LogD (pH = 7.4): 1.3353617
• Log P: 3.4928668
• 摩尔折射率: 107.3242 cm^3
• 极化性: 40.790462 Å^3
• 极化表面积: 22.61 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: 2.62
• LOG S: -2.9
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5