4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 830495
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H26N4O/c1-14-5-7-15(8-6-14)17-12-24(13-18(17)23(3)4)20(25)16-9-10-22-19(11-16)21-2/h5-11,17-18H,12-13H2,1-4H3,(H,21,22)/t17-,18+/m0/s1
• InChIKey: MOJUBFIKRADWSD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78426343
• LogD (pH = 7.4): 1.0463735
• Log P: 2.2141967
• 摩尔折射率: 103.4185 cm^3
• 极化性: 38.45215 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.15
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4