2-(8-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid

• ChemBase编号: 366138
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN(Cc1cnccc1)C)CC2)CC(=O)O
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)OC(=O)N(C2)CC(=O)O)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O5/c1-20(10-14-3-2-6-19-9-14)11-15(23)21-7-4-18(5-8-21)13-22(12-16(24)25)17(26)27-18/h2-3,6,9H,4-5,7-8,10-13H2,1H3,(H,24,25)
• InChIKey: PLGSEJRAPHQVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid
• IUPAC传统名: (8-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid
• 别名: {8-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4105363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7546732
• LogD (pH = 7.4): -4.273976
• Log P: -3.746652
• 摩尔折射率: 95.4951 cm^3
• 极化性: 37.165375 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.36
• LOG S: -0.95
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6