2-(3-methylbutyl)-8-[(3-methylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 847458
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncccc1C)CCC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)Cc2ncccc2C)CCC1=O)C
• InChI: InChI=1S/C21H33N3O/c1-17(2)8-13-24-16-21(10-7-20(24)25)9-5-12-23(15-21)14-19-18(3)6-4-11-22-19/h4,6,11,17H,5,7-10,12-16H2,1-3H3
• InChIKey: KKSZUGYKLQGPNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbutyl)-8-[(3-methylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methylbutyl)-8-[(3-methylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-[(3-methyl-2-pyridinyl)methyl]-2,8-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): 0.60115
• LogD (pH = 7.4): 2.3445845
• Log P: 2.9432323
• 摩尔折射率: 102.3931 cm^3
• 极化性: 40.101604 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5