8-(2-methoxy-6-methylbenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 498536
• 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)c1c(OC)cccc1C)CC2)CCC(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC2(CC1)CN(C(=O)O2)CCC(C)C)C
• InChI: InChI=1S/C21H30N2O4/c1-15(2)8-11-23-14-21(27-20(23)25)9-12-22(13-10-21)19(24)18-16(3)6-5-7-17(18)26-4/h5-7,15H,8-14H2,1-4H3
• InChIKey: ZAHCRMVXKWLBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxy-6-methylbenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-methoxy-6-methylbenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-methoxy-6-methylbenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.79
• 极化表面积: 59.08 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8631418
• LogD (pH = 7.4): 2.8631418
• Log P: 2.8631418
• 摩尔折射率: 104.1229 cm^3
• 极化性: 40.00418 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5