(3R,4S)-4-(3-methoxyphenyl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 535716
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C18H23N5O2/c1-25-13-6-4-5-12(9-13)14-10-22(11-15(14)19)18(24)17-21-20-16-7-2-3-8-23(16)17/h4-6,9,14-15H,2-3,7-8,10-11,19H2,1H3/t14-,15+/m1/s1
• InChIKey: DRNDBDPZDTYYLB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(3-methoxyphenyl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(3-methoxyphenyl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7011824
• LogD (pH = 7.4): -1.3651707
• Log P: 0.1948482
• 摩尔折射率: 95.9027 cm^3
• 极化性: 35.880714 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.15
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 3