7-(2-hydroxyethyl)-2-(2-methoxy-4-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 739232
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2c(cc(cc2)C)OC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C19H26N2O4/c1-14-4-5-15(16(12-14)25-2)17(23)21-9-7-19(13-21)6-3-8-20(10-11-22)18(19)24/h4-5,12,22H,3,6-11,13H2,1-2H3
• InChIKey: UNNWYUZLXRLUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(2-methoxy-4-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(2-methoxy-4-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(2-methoxy-4-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.888795
• LogD (pH = 7.4): 0.8887954
• Log P: 0.8887954
• 摩尔折射率: 95.3394 cm^3
• 极化性: 36.260353 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: 0.61
• LOG S: -2.25
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4