2-{4-[(4-carbamoylphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid

• ChemBase编号: 866324
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2ccc(C(=O)N)cc2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H28N4O4/c1-22-10-11-23(12-15-2-4-16(5-3-15)19(21)28)14-20(22)7-6-17(25)24(9-8-20)13-18(26)27/h2-5H,6-14H2,1H3,(H2,21,28)(H,26,27)
• InChIKey: NXUHZIIENBOOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-carbamoylphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• IUPAC传统名: {4-[(4-carbamoylphenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• 别名: {4-[4-(aminocarbonyl)benzyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8331609
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1311598
• LogD (pH = 7.4): -3.134376
• Log P: -3.1259537
• 摩尔折射率: 105.4246 cm^3
• 极化性: 40.448753 Å^3
• 极化表面积: 107.18 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: 6
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.86
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 5