2-methyl-8-(6-methylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 736713
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1nc(ccc1)C)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C16H21N3O2/c1-12-4-3-5-13(17-12)15(21)19-8-6-16(7-9-19)10-14(20)18(2)11-16/h3-5H,6-11H2,1-2H3
• InChIKey: YXLLTJWNWBGLIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(6-methylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-(6-methylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[(6-methyl-2-pyridinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.010672907
• LogD (pH = 7.4): 0.010759878
• Log P: 0.010760987
• 摩尔折射率: 79.5535 cm^3
• 极化性: 30.37354 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.6
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1