2-[1-methyl-4-(3-methylbut-2-en-1-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid

• ChemBase编号: 851363
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CC=C(C)C)C)CC1)CC(=O)O
• Canonical SMILES: CC(=CCN1CCN(C2(C1)CCC(=O)N(CC2)CC(=O)O)C)C
• InChI: InChI=1S/C17H29N3O3/c1-14(2)5-8-19-11-10-18(3)17(13-19)6-4-15(21)20(9-7-17)12-16(22)23/h5H,4,6-13H2,1-3H3,(H,22,23)
• InChIKey: ONLVTJATJWBGKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-4-(3-methylbut-2-en-1-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• IUPAC传统名: [1-methyl-4-(3-methylbut-2-en-1-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• 别名: [1-methyl-4-(3-methylbut-2-en-1-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2923818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3477595
• LogD (pH = 7.4): -2.344955
• Log P: -2.3405912
• 摩尔折射率: 90.8518 cm^3
• 极化性: 35.123486 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.63
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4