3-(3-methylbutyl)-8-(1-methylcyclopropanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 406436
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(CC1)C)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)C1(C)CC1)C
• InChI: InChI=1S/C17H28N2O3/c1-13(2)4-9-19-12-17(22-15(19)21)7-10-18(11-8-17)14(20)16(3)5-6-16/h13H,4-12H2,1-3H3
• InChIKey: UNVZRNZLWZLSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-8-(1-methylcyclopropanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-(1-methylcyclopropanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-[(1-methylcyclopropyl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.989027
• LogD (pH = 7.4): 1.9890279
• Log P: 1.9890279
• 摩尔折射率: 83.8482 cm^3
• 极化性: 32.98401 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4