ethyl 4-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]piperidine-1-carboxylate

• ChemBase编号: 587407
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H33N3O3/c1-2-26-19(25)21-11-6-17(7-12-21)23-13-9-20(15-23)8-3-10-22(18(20)24)14-16-4-5-16/h16-17H,2-15H2,1H3
• InChIKey: KHZAMNWPXQFIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3076162
• LogD (pH = 7.4): -1.3990747
• Log P: 1.1524553
• 摩尔折射率: 100.6375 cm^3
• 极化性: 39.301563 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.49
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5