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

• ChemBase编号: 603677
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3CC3)CC2)c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H28N2O4/c1-27-16-4-5-17(18(24)12-16)20(26)22-10-8-21(9-11-22)7-6-19(25)23(14-21)13-15-2-3-15/h4-5,12,15,24H,2-3,6-11,13-14H2,1H3
• InChIKey: NXMKFTDVRGSVNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.090459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1240165
• LogD (pH = 7.4): 2.0451872
• Log P: 2.1251223
• 摩尔折射率: 102.478 cm^3
• 极化性: 39.27086 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.2
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4