2-ethyl-9-(quinolin-6-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 419899
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc3c(nccc3)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2ccc3c(c2)cccn3)CCC1=O
• InChI: InChI=1S/C21H27N3O/c1-2-24-16-21(8-7-20(24)25)9-12-23(13-10-21)15-17-5-6-19-18(14-17)4-3-11-22-19/h3-6,11,14H,2,7-10,12-13,15-16H2,1H3
• InChIKey: CBNFTJGCXOGQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(quinolin-6-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(quinolin-6-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(quinolin-6-ylmethyl)-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): -0.94212675
• LogD (pH = 7.4): 0.6198636
• Log P: 2.3136485
• 摩尔折射率: 100.4327 cm^3
• 极化性: 40.359688 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.35
• LOG S: -3.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3