3-methyl-8-(1-phenylcyclopentanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 574177
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(c3ccccc3)CCCC1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C20H26N2O3/c1-21-15-19(25-18(21)24)11-13-22(14-12-19)17(23)20(9-5-6-10-20)16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15H2,1H3
• InChIKey: GUIDXMMPQFNNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(1-phenylcyclopentanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-(1-phenylcyclopentanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(1-phenylcyclopentyl)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): 2.4010506
• LogD (pH = 7.4): 2.401051
• Log P: 2.401051
• 摩尔折射率: 94.723 cm^3
• 极化性: 37.035805 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.33
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2