2-(7-chloroquinolin-4-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 644193
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2c3c(cc(cc3)Cl)ncc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C19H22ClN3O2/c20-14-2-3-15-16(12-14)21-7-4-17(15)23-9-6-19(13-23)5-1-8-22(10-11-24)18(19)25/h2-4,7,12,24H,1,5-6,8-11,13H2
• InChIKey: ZEEJXLJODRHWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloroquinolin-4-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(7-chloroquinolin-4-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(7-chloroquinolin-4-yl)-7-(2-hydroxyethyl)-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): 0.9157221
• LogD (pH = 7.4): 1.9088784
• Log P: 2.104796
• 摩尔折射率: 98.1179 cm^3
• 极化性: 38.72554 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3