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

• ChemBase编号: 561858
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)O)OC)CC2)CC1CC1
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H28N2O4/c1-27-18-12-16(4-5-17(18)24)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: ZFGCZMMDXZEPQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.946391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4749675
• LogD (pH = 7.4): 1.4630412
• Log P: 1.4751222
• 摩尔折射率: 102.478 cm^3
• 极化性: 39.270298 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: 1.52
• LOG S: -3.21
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4