2-cycloheptanecarbonyl-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 573837
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)C2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)C1CCCCCC1
• InChI: InChI=1S/C20H32N2O2/c23-18(17-6-3-1-2-4-7-17)22-13-11-20(15-22)10-5-12-21(19(20)24)14-16-8-9-16/h16-17H,1-15H2
• InChIKey: NFFGSVKYKMNDKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cycloheptanecarbonyl-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cycloheptanecarbonyl-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cycloheptylcarbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7076173
• LogD (pH = 7.4): 2.7076209
• Log P: 2.707621
• 摩尔折射率: 94.6174 cm^3
• 极化性: 37.067707 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.28
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3