N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 661639
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n12c(nnc1CCCCC2)CNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H28N6O/c24-16(13-10-17(12-20-13)5-7-18-8-6-17)19-11-15-22-21-14-4-2-1-3-9-23(14)15/h13,18,20H,1-12H2,(H,19,24)
• InChIKey: GASLEGQEECXVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1667185
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -7.3368893
• LogD (pH = 7.4): -6.046406
• Log P: -0.89577955
• 摩尔折射率: 93.4284 cm^3
• 极化性: 35.813744 Å^3
• 极化表面积: 83.87 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: 3
• Log P: -0.63
• LOG S: -2.4
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 3