1-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 762864
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)C(=O)c2cnccc2)CC1
• Canonical SMILES: O=C(C(=O)c1cccnc1)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C16H19N3O3/c1-18-8-3-5-16(15(18)22)6-9-19(11-16)14(21)13(20)12-4-2-7-17-10-12/h2,4,7,10H,3,5-6,8-9,11H2,1H3
• InChIKey: XCEQKYZYHASJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 7-methyl-2-[oxo(pyridin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13826033
• LogD (pH = 7.4): -0.13490932
• Log P: -0.13486639
• 摩尔折射率: 80.3273 cm^3
• 极化性: 30.736187 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.16
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2