ethyl 2-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]amino}acetate

• ChemBase编号: 462986
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)NCC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C17H27N3O4/c1-2-24-14(21)10-18-16(23)20-9-7-17(12-20)6-3-8-19(15(17)22)11-13-4-5-13/h13H,2-12H2,1H3,(H,18,23)
• InChIKey: BCBSLOHRGOPCQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonylamino]acetate
• 别名: ethyl N-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.868548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.02036465
• LogD (pH = 7.4): 0.02036594
• Log P: 0.02036597
• 摩尔折射率: 87.9899 cm^3
• 极化性: 34.24955 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.11
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4