2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 712280
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)NCc1ncccc1)CCC2)C
• Canonical SMILES: O=C(CN1CCCC2(CC1)CN(C(=O)O2)C)NCc1ccccn1
• InChI: InChI=1S/C17H24N4O3/c1-20-13-17(24-16(20)23)6-4-9-21(10-7-17)12-15(22)19-11-14-5-2-3-8-18-14/h2-3,5,8H,4,6-7,9-13H2,1H3,(H,19,22)
• InChIKey: INJKDKXEFKQMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.669626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2195487
• LogD (pH = 7.4): -0.5581183
• Log P: -0.18424316
• 摩尔折射率: 88.6362 cm^3
• 极化性: 34.732533 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.69
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4