2-ethyl-9-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 835231
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cnc3c(c2)CCCC3)CCC1=O
• InChI: InChI=1S/C21H29N3O2/c1-2-23-15-21(8-7-19(23)25)9-11-24(12-10-21)20(26)17-13-16-5-3-4-6-18(16)22-14-17/h13-14H,2-12,15H2,1H3
• InChIKey: UQRHLSZQAMMDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.578292
• LogD (pH = 7.4): 1.6205193
• Log P: 1.6210873
• 摩尔折射率: 101.742 cm^3
• 极化性: 38.75818 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.23
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2