4-methyl-3-[(2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamido)methyl]benzoic acid

• ChemBase编号: 559874
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)NCc1cc(C(=O)O)ccc1C)CC2)C
• Canonical SMILES: O=C(CN1CCC2(CC1)CCC(=O)N(C2)C)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C21H29N3O4/c1-15-3-4-16(20(27)28)11-17(15)12-22-18(25)13-24-9-7-21(8-10-24)6-5-19(26)23(2)14-21/h3-4,11H,5-10,12-14H2,1-2H3,(H,22,25)(H,27,28)
• InChIKey: GSCHQZDXFGSJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[(2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamido)methyl]benzoic acid
• IUPAC传统名: 4-methyl-3-[(2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamido)methyl]benzoic acid
• 别名: 4-methyl-3-({[(2-methyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)acetyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.130076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8035463
• LogD (pH = 7.4): -1.9492155
• Log P: -1.7987174
• 摩尔折射率: 106.8637 cm^3
• 极化性: 40.86455 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.36
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5