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

• ChemBase编号: 321479
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: N1(C(=O)C2CCCC2)CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)C(=O)C1CCCC1
• InChI: InChI=1S/C18H29N3O4/c1-19-10-11-21(17(25)14-4-2-3-5-14)13-18(19)7-6-15(22)20(9-8-18)12-16(23)24/h14H,2-13H2,1H3,(H,23,24)
• InChIKey: DUJXRMLLTSVFNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.585266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7933128
• LogD (pH = 7.4): -2.9275143
• Log P: -2.7951078
• 摩尔折射率: 92.606 cm^3
• 极化性: 36.21073 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.71
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3