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

• ChemBase编号: 389666
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)C1CCCC1
• InChI: InChI=1S/C18H28N2O2/c21-16(15-4-1-2-5-15)20-11-9-18(13-20)8-3-10-19(17(18)22)12-14-6-7-14/h14-15H,1-13H2
• InChIKey: RDSYDORHGAULJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentanecarbonyl-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopentanecarbonyl-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopentylcarbonyl)-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): 1.8184817
• LogD (pH = 7.4): 1.8184836
• Log P: 1.8184837
• 摩尔折射率: 85.4154 cm^3
• 极化性: 33.388584 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: 1.35
• LOG S: -2.74
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3