8-butanoyl-3-{2-[cyclohexyl(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 458047
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCC)CC2)CCN(C1CCCCC1)C
• Canonical SMILES: CCCC(=O)N1CCC2(CC1)CN(C(=O)O2)CCN(C1CCCCC1)C
• InChI: InChI=1S/C20H35N3O3/c1-3-7-18(24)22-12-10-20(11-13-22)16-23(19(25)26-20)15-14-21(2)17-8-5-4-6-9-17/h17H,3-16H2,1-2H3
• InChIKey: CBWZKAUHWMSCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-butanoyl-3-{2-[cyclohexyl(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-butanoyl-3-{2-[cyclohexyl(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-butyryl-3-{2-[cyclohexyl(methyl)amino]ethyl}-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): -1.3691138
• LogD (pH = 7.4): -0.052853618
• Log P: 2.0053186
• 摩尔折射率: 101.787 cm^3
• 极化性: 40.024403 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.64
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6