7-(2-hydroxyethyl)-2-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 328504
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2cc3c(nc2)CCCC3)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C20H27N3O3/c24-11-10-22-8-3-6-20(19(22)26)7-9-23(14-20)18(25)16-12-15-4-1-2-5-17(15)21-13-16/h12-13,24H,1-11,14H2
• InChIKey: LSIDWPRDODFYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)-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): 0.59877586
• LogD (pH = 7.4): 0.6409754
• Log P: 0.64154303
• 摩尔折射率: 98.7365 cm^3
• 极化性: 37.559875 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.15
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3