2-[9-(3-hydroxy-4-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid

• ChemBase编号: 518783
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)C)O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)c2ccc(c(c2)O)C)CCC1=O
• InChI: InChI=1S/C19H24N2O5/c1-13-2-3-14(10-15(13)22)18(26)20-8-6-19(7-9-20)5-4-16(23)21(12-19)11-17(24)25/h2-3,10,22H,4-9,11-12H2,1H3,(H,24,25)
• InChIKey: NIIXXNWDSDWQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(3-hydroxy-4-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• IUPAC传统名: [9-(3-hydroxy-4-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• 别名: [9-(3-hydroxy-4-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetic acid

理论计算性质

JChem

• 极化性: 36.12963 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.7815566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.87648684
• LogD (pH = 7.4): -2.4339595
• Log P: 0.84362096
• 摩尔折射率: 95.1986 cm^3

Provided by Chembridge

• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.57