2-cyclopropanecarbonyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 720664
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)C2CC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O4/c1-26-17-6-3-5-16(18(17)27-2)13-22-11-4-9-21(20(22)25)10-12-23(14-21)19(24)15-7-8-15/h3,5-6,15H,4,7-14H2,1-2H3
• InChIKey: JVAXDKSQOYLUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopropanecarbonyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopropylcarbonyl)-7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5578992
• LogD (pH = 7.4): 1.5578996
• Log P: 1.5578996
• 摩尔折射率: 101.8104 cm^3
• 极化性: 39.55114 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.52
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3