3-hexyl-8-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 858138
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H]1CC[C@@H](CC1)O)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C20H34N2O4/c1-2-3-4-5-12-22-15-20(26-19(22)25)10-13-21(14-11-20)18(24)16-6-8-17(23)9-7-16/h16-17,23H,2-15H2,1H3/t16-,17+
• InChIKey: BDOAFTBVNCMNRC-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(cis-4-hydroxycyclohexyl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9821179
• LogD (pH = 7.4): 1.9821192
• Log P: 1.9821192
• 摩尔折射率: 99.4731 cm^3
• 极化性: 39.136475 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.42
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6