2-ethyl-9-[(3-methylpyridin-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 468798
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cncc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2ccncc2C)CCC1=O
• InChI: InChI=1S/C18H27N3O/c1-3-21-14-18(6-4-17(21)22)7-10-20(11-8-18)13-16-5-9-19-12-15(16)2/h5,9,12H,3-4,6-8,10-11,13-14H2,1-2H3
• InChIKey: PIWIPMBQAMHGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(3-methylpyridin-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(3-methylpyridin-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(3-methylpyridin-4-yl)methyl]-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): -1.6781142
• LogD (pH = 7.4): -0.014184976
• Log P: 1.4517429
• 摩尔折射率: 89.3957 cm^3
• 极化性: 34.568947 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: 1.45
• LOG S: -1.34
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3