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

• ChemBase编号: 724140
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c(cc(cc1)Cl)C)CC2)CC1CC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H27ClN2O2/c1-15-12-17(22)4-5-18(15)20(26)23-10-8-21(9-11-23)7-6-19(25)24(14-21)13-16-2-3-16/h4-5,12,16H,2-3,6-11,13-14H2,1H3
• InChIKey: CKZIYRBRFBKGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-chloro-2-methylbenzoyl)-2-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-chloro-2-methylbenzoyl)-2-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-chloro-2-methylbenzoyl)-2-(cyclopropylmethyl)-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): 3.0538242
• LogD (pH = 7.4): 3.053825
• Log P: 3.053825
• 摩尔折射率: 103.8799 cm^3
• 极化性: 39.767986 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: 2.76
• LOG S: -4.29
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3