2-[2-(dimethylamino)ethyl]-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 758492
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2ccc(c(c2)O)C)CCC1=O)C
• InChI: InChI=1S/C21H31N3O3/c1-16-5-6-17(13-18(16)25)20(27)24-10-4-8-21(15-24)9-7-19(26)23(14-21)12-11-22(2)3/h5-6,13,25H,4,7-12,14-15H2,1-3H3
• InChIKey: CZMJTOIZKUMNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.271516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3121957
• LogD (pH = 7.4): 0.4370609
• Log P: 1.220459
• 摩尔折射率: 106.9791 cm^3
• 极化性: 40.75213 Å^3
• 极化表面积: 64.09 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: 1.03
• LOG S: -2.22
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4