7-methyl-2-(quinolin-5-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 424440
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c3c(nccc3)ccc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C19H23N3O/c1-21-11-4-8-19(18(21)23)9-12-22(14-19)13-15-5-2-7-17-16(15)6-3-10-20-17/h2-3,5-7,10H,4,8-9,11-14H2,1H3
• InChIKey: CUOBIGQLENYZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(quinolin-5-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(quinolin-5-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(5-quinolinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4446098
• LogD (pH = 7.4): -0.6106883
• Log P: 2.0242062
• 摩尔折射率: 91.1349 cm^3
• 极化性: 36.667965 Å^3
• 极化表面积: 36.44 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: 2.02
• LOG S: -1.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2