8-[(8-chloroquinolin-2-yl)methyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 540420
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc3c(Cl)cccc3cc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H22ClN3O2/c1-2-23-13-19(25-18(23)24)8-10-22(11-9-19)12-15-7-6-14-4-3-5-16(20)17(14)21-15/h3-7H,2,8-13H2,1H3
• InChIKey: HNEAQTDIUWTWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(8-chloroquinolin-2-yl)methyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(8-chloroquinolin-2-yl)methyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(8-chloroquinolin-2-yl)methyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

Provided by Chembridge

• Log P: 2.64
• LOG S: -3.07
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 96.8197 cm^3
• 极化性: 39.2094 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3251144
• LogD (pH = 7.4): 2.6202633
• Log P: 2.7398572