2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]acetic acid

• ChemBase编号: 444689
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C14H22N2O3/c17-12(18)9-15-7-5-14(10-15)4-1-6-16(13(14)19)8-11-2-3-11/h11H,1-10H2,(H,17,18)
• InChIKey: IOBSMWTXNMRQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]acetic acid
• IUPAC传统名: [7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]acetic acid
• 别名: [7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4849148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.330096
• LogD (pH = 7.4): -2.3305535
• Log P: -2.3300855
• 摩尔折射率: 70.6276 cm^3
• 极化性: 27.613274 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4