8-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 626664
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C17H26N6O3/c18-12-2-4-13(5-3-12)23-10-14(20-21-23)15(24)22-8-1-6-17(7-9-22)11-19-16(25)26-17/h10,12-13H,1-9,11,18H2,(H,19,25)/t12-,13+,17?
• InChIKey: YGSRKTGORPHMEO-MPYYAJLASA-N

名称和登记号

名称

• IUPAC标准名: 8-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.431526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0992303
• LogD (pH = 7.4): -2.8121905
• Log P: -0.19269396
• 摩尔折射率: 105.1738 cm^3
• 极化性: 36.1467 Å^3
• 极化表面积: 115.37 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: 6
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.99
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 2