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

• ChemBase编号: 324993
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCN1C(=O)CCCCC1)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C17H27N3O4/c1-18-13-17(24-16(18)23)7-11-20(12-8-17)15(22)6-10-19-9-4-2-3-5-14(19)21/h2-13H2,1H3
• InChIKey: ALVHVJUZMPXGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[3-(2-oxoazepan-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[3-(2-oxoazepan-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[3-(2-oxoazepan-1-yl)propanoyl]-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): -0.48615518
• LogD (pH = 7.4): -0.48615497
• Log P: -0.48615497
• 摩尔折射率: 88.0227 cm^3
• 极化性: 34.24955 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.33
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3