N-cyclopropyl-2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 502049
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H28N4O2/c1-25(2)20-14-26(13-19(20)15-4-8-18(28-3)9-5-15)21-12-16(10-11-23-21)22(27)24-17-6-7-17/h4-5,8-12,17,19-20H,6-7,13-14H2,1-3H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: PDITXMQNKWRYBO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.410517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7835183
• LogD (pH = 7.4): 0.8177109
• Log P: 2.4202583
• 摩尔折射率: 111.3898 cm^3
• 极化性: 42.076267 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.88
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6