2-(cyclopropylmethyl)-9-(2,4-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 334060
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c(cc(cc1)C)C)CC2)CC1CC1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C22H30N2O2/c1-16-3-6-19(17(2)13-16)21(26)23-11-9-22(10-12-23)8-7-20(25)24(15-22)14-18-4-5-18/h3,6,13,18H,4-5,7-12,14-15H2,1-2H3
• InChIKey: OIXRNKQFNWOSQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(2,4-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(2,4-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(2,4-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.963201
• LogD (pH = 7.4): 2.9632015
• Log P: 2.9632015
• 摩尔折射率: 104.1163 cm^3
• 极化性: 39.65073 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: 2.45
• LOG S: -3.88
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3