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

• ChemBase编号: 418269
• 分子式: C17H30N4O4
• 平均质量: 354.4445
• 单一同位素质量: 354.22670546
• SMILES: N1(C(=O)NCCCC)CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: CCCCNC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC(=O)O)C
• InChI: InChI=1S/C17H30N4O4/c1-3-4-8-18-16(25)21-11-10-19(2)17(13-21)6-5-14(22)20(9-7-17)12-15(23)24/h3-13H2,1-2H3,(H,18,25)(H,23,24)
• InChIKey: INPACZGAVAKCHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5936525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2491968
• LogD (pH = 7.4): -3.3740332
• Log P: -3.250543
• 摩尔折射率: 93.4518 cm^3
• 极化性: 36.249466 Å^3
• 极化表面积: 93.19 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: 1.28
• LOG S: -2.88
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5