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

• ChemBase编号: 543553
• 分子式: C17H27N3O5
• 平均质量: 353.41338
• 单一同位素质量: 353.19507098
• SMILES: C1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC(=O)O)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC(=O)O)C
• InChI: InChI=1S/C17H27N3O5/c1-18-8-9-20(15(25)16(12-21)4-5-16)11-17(18)3-2-13(22)19(7-6-17)10-14(23)24/h21H,2-12H2,1H3,(H,23,24)
• InChIKey: OLAQPCIFDLWMRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.585249
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4049788
• LogD (pH = 7.4): -4.5558577
• Log P: -4.4075065
• 摩尔折射率: 89.6797 cm^3
• 极化性: 35.046772 Å^3

Provided by Chembridge

• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.22