N-[(3S,4R)-1-(2-aminopyridine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 396971
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2cc(ncc2)N)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C19H22N4O3/c1-12(24)22-17-11-23(19(25)14-7-8-21-18(20)9-14)10-16(17)13-3-5-15(26-2)6-4-13/h3-9,16-17H,10-11H2,1-2H3,(H2,20,21)(H,22,24)/t16-,17+/m0/s1
• InChIKey: PNNLOAMPGAHPKO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-aminopyridine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2-aminopyridine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2-aminoisonicotinoyl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.133238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12394507
• LogD (pH = 7.4): 0.24285197
• Log P: 0.24461831
• 摩尔折射率: 98.7216 cm^3
• 极化性: 37.062298 Å^3
• 极化表面积: 97.55 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: 2
• Log P: 0.37
• LOG S: -2.1
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4