8-[4-(aminomethyl)cyclohexanecarbonyl]-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 575445
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1CCC(CC1)CN)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)C1CCC(CC1)CN)CC
• InChI: InChI=1S/C21H37N3O3/c1-3-16(4-2)14-24-15-21(27-20(24)26)9-11-23(12-10-21)19(25)18-7-5-17(13-22)6-8-18/h16-18H,3-15,22H2,1-2H3
• InChIKey: DUHFQWYWYJEYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(aminomethyl)cyclohexanecarbonyl]-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[4-(aminomethyl)cyclohexanecarbonyl]-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[4-(aminomethyl)cyclohexyl]carbonyl}-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9136361
• LogD (pH = 7.4): -0.502713
• Log P: 2.1106544
• 摩尔折射率: 105.732 cm^3
• 极化性: 41.862995 Å^3
• 极化表面积: 75.87 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: 3.04
• LOG S: -4.56
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6