9-(2,3-dihydroxybenzoyl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 442740
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)c(c(O)ccc1)O
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2cccc(c2O)O)CCC1=O)C
• InChI: InChI=1S/C20H29N3O4/c1-21(2)12-13-23-14-20(7-6-17(23)25)8-10-22(11-9-20)19(27)15-4-3-5-16(24)18(15)26/h3-5,24,26H,6-14H2,1-2H3
• InChIKey: ILNMDYKCGACMJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,3-dihydroxybenzoyl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,3-dihydroxybenzoyl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,3-dihydroxybenzoyl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.070419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6144053
• LogD (pH = 7.4): 0.09642142
• Log P: 0.4782013
• 摩尔折射率: 104.0728 cm^3
• 极化性: 39.616592 Å^3
• 极化表面积: 84.32 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: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.85
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 4