2-[8-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

• ChemBase编号: 362967
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3nc([nH]c3cc1)C)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H20N4O5/c1-11-19-13-3-2-12(8-14(13)20-11)16(25)21-6-4-18(5-7-21)10-22(9-15(23)24)17(26)27-18/h2-3,8H,4-7,9-10H2,1H3,(H,19,20)(H,23,24)
• InChIKey: WLXNMFFWWWVHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• IUPAC传统名: [8-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• 别名: {8-[(2-methyl-1H-benzimidazol-5-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: 3.4798574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0152607
• LogD (pH = 7.4): -3.3839417
• Log P: -1.7122452
• 摩尔折射率: 93.6321 cm^3
• 极化性: 36.85288 Å^3
• 极化表面积: 115.83 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: 2
• Log P: -0.16
• LOG S: -3.09
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 3