6-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 324347
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)c1nc(C#N)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1cccc(n1)C#N
• InChI: InChI=1S/C19H22N4O/c1-22(2)18-13-23(19-6-4-5-15(11-20)21-19)12-17(18)14-7-9-16(24-3)10-8-14/h4-10,17-18H,12-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: FKDRMWPGEXMRTL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08156389
• LogD (pH = 7.4): 1.5091182
• Log P: 3.122324
• 摩尔折射率: 95.5531 cm^3
• 极化性: 36.28837 Å^3
• 极化表面积: 52.39 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.45
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4