7-ethyl-2-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 725222
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CC2(C(=O)N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H30N6O2/c1-2-23-10-3-8-19(18(23)27)9-11-24(13-19)17(26)16-12-25(22-21-16)15-6-4-14(20)5-7-15/h12,14-15H,2-11,13,20H2,1H3/t14-,15+,19?
• InChIKey: WAJPXSLKRNJXEG-RTHVDDQRSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-2-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-ethyl-2-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7094429
• LogD (pH = 7.4): -2.4226906
• Log P: 0.31846
• 摩尔折射率: 113.5209 cm^3
• 极化性: 39.079422 Å^3
• 极化表面积: 97.35 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: -1.16
• LOG S: -2.25
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 3