3-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 680734
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(nccc1)N)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1cccnc1N
• InChI: InChI=1S/C19H26N4O/c1-22(2)18-13-23(11-15-5-4-10-21-19(15)20)12-17(18)14-6-8-16(24-3)9-7-14/h4-10,17-18H,11-13H2,1-3H3,(H2,20,21)/t17-,18+/m0/s1
• InChIKey: APQXGYMNVXDZLA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• 别名: 3-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.804585
• LogD (pH = 7.4): -0.10224458
• Log P: 1.8848044
• 摩尔折射率: 99.018 cm^3
• 极化性: 37.826927 Å^3
• 极化表面积: 54.62 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.67
• 极化表面积: 54.62 Å^2
• 可自由旋转的化学键: 5