4-[(1r,4r)-4-methylcyclohexanecarbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 642025
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: N1(C(=O)[C@@H]2CC[C@H](CC2)C)CC2(OCC1)CNCCOC2
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C16H28N2O3/c1-13-2-4-14(5-3-13)15(19)18-7-9-21-16(11-18)10-17-6-8-20-12-16/h13-14,17H,2-12H2,1H3/t13-,14-,16?
• InChIKey: QQTVXKYWUUDKIW-UJVORUTESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1r,4r)-4-methylcyclohexanecarbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[(1r,4r)-4-methylcyclohexanecarbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[(trans-4-methylcyclohexyl)carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0250885
• LogD (pH = 7.4): -0.5339691
• Log P: 0.9997166
• 摩尔折射率: 80.4433 cm^3
• 极化性: 32.14416 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.04
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 1