(3aR,7aS)-5-methyl-2-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 586796
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C17H19N5O/c1-12-2-3-14-8-21(9-15(14)6-12)17(23)13-4-5-18-16(7-13)22-10-19-20-11-22/h2,4-5,7,10-11,14-15H,3,6,8-9H2,1H3/t14-,15+/m1/s1
• InChIKey: BZXWIEGJNCQDEZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89301825
• LogD (pH = 7.4): 0.8933264
• Log P: 0.89333034
• 摩尔折射率: 100.5336 cm^3
• 极化性: 32.685352 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.95
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2