8-(3-methylpentanoyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 376411
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC(CC)C)CC2)CCOc1ccccc1
• Canonical SMILES: CCC(CC(=O)N1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1)C
• InChI: InChI=1S/C21H30N2O4/c1-3-17(2)15-19(24)22-11-9-21(10-12-22)16-23(20(25)27-21)13-14-26-18-7-5-4-6-8-18/h4-8,17H,3,9-16H2,1-2H3
• InChIKey: JLRWESNEKLZLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methylpentanoyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3-methylpentanoyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-methylpentanoyl)-3-(2-phenoxyethyl)-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: 0
• LogD (pH = 5.5): 2.5630405
• LogD (pH = 7.4): 2.563041
• Log P: 2.563041
• 摩尔折射率: 102.4555 cm^3
• 极化性: 40.29261 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.2
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7