2-[8-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

• ChemBase编号: 720165
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCC2(OC(=O)N(C2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C18H24N4O5/c1-20-13-5-3-2-4-12(13)15(19-20)16(25)21-8-6-18(7-9-21)11-22(10-14(23)24)17(26)27-18/h2-11H2,1H3,(H,23,24)
• InChIKey: FWIRHZFFXUQTLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• IUPAC传统名: [8-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• 别名: {8-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4132001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.670967
• LogD (pH = 7.4): -2.9951696
• Log P: 0.40451518
• 摩尔折射率: 106.326 cm^3
• 极化性: 35.93565 Å^3
• 极化表面积: 104.97 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: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.19
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3