(3R,4S)-4-(3-methoxyphenyl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 393004
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: N1(C(=O)c2cnc(n3cnnc3)cc2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H20N6O2/c1-27-15-4-2-3-13(7-15)16-9-24(10-17(16)20)19(26)14-5-6-18(21-8-14)25-11-22-23-12-25/h2-8,11-12,16-17H,9-10,20H2,1H3/t16-,17+/m1/s1
• InChIKey: PYHSWPINPNAVBS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(3-methoxyphenyl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(3-methoxyphenyl)-1-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8389738
• LogD (pH = 7.4): -1.502663
• Log P: 0.057410497
• 摩尔折射率: 112.742 cm^3
• 极化性: 38.0901 Å^3
• 极化表面积: 99.16 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: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.58
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 4