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

• ChemBase编号: 845865
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(CC1)C1CCCCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CCCCCC1)CC1CC1
• InChI: InChI=1S/C19H32N2O/c22-18-19(10-5-12-20(18)14-16-8-9-16)11-13-21(15-19)17-6-3-1-2-4-7-17/h16-17H,1-15H2
• InChIKey: WPEZOBWKUYQQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cycloheptyl-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cycloheptyl-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-cycloheptyl-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): -0.33159396
• LogD (pH = 7.4): -0.12894946
• Log P: 3.166495
• 摩尔折射率: 90.1582 cm^3
• 极化性: 35.54696 Å^3
• 极化表面积: 23.55 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: 3.71
• LOG S: -2.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3