8-(8-chloro-2-methylquinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 637018
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c3c(nc(c1)C)c(Cl)ccc3)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C19H20ClN3O3/c1-12-10-14(13-4-3-5-15(20)16(13)21-12)17(24)23-8-6-19(7-9-23)11-22(2)18(25)26-19/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: PRYSHAZPQDBUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(8-chloro-2-methylquinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(8-chloro-2-methylquinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(8-chloro-2-methylquinolin-4-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.789432
• LogD (pH = 7.4): 1.7895417
• Log P: 1.7895432
• 摩尔折射率: 97.5139 cm^3
• 极化性: 38.626175 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.19
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 1