8-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 646290
• 分子式: C20H37N3O3
• 平均质量: 367.52608
• 单一同位素质量: 367.28349206
• SMILES: C1(=O)N(CC2(O1)CCN(CC(N1CCOCC1)(C)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)CC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C20H37N3O3/c1-5-6-17(2)23-16-20(26-18(23)24)7-9-21(10-8-20)15-19(3,4)22-11-13-25-14-12-22/h17H,5-16H2,1-4H3
• InChIKey: BIUOGQNWOICHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-(2-methyl-2-morpholin-4-ylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3509443
• LogD (pH = 7.4): 0.07160047
• Log P: 2.0531747
• 摩尔折射率: 103.6976 cm^3
• 极化性: 41.027493 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.4
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6