N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 840822
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c2cc(C(=O)NCC3OC4(CCN(CC4)C(C)C)CC3)ccn2)cnnc1
• Canonical SMILES: CC(N1CCC2(CC1)CCC(O2)CNC(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C20H28N6O2/c1-15(2)25-9-6-20(7-10-25)5-3-17(28-20)12-22-19(27)16-4-8-21-18(11-16)26-13-23-24-14-26/h4,8,11,13-15,17H,3,5-7,9-10,12H2,1-2H3,(H,22,27)
• InChIKey: YVVJFWHCEPQEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-({8-isopropyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[(8-isopropyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.518832
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0095181
• LogD (pH = 7.4): -1.7052543
• Log P: 0.36960697
• 摩尔折射率: 119.1171 cm^3
• 极化性: 40.681896 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.62
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5