ethyl 6-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carboxylate

• ChemBase编号: 365567
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(C(=O)OCC)ccc1)CCC2)CC1CC1
• Canonical SMILES: CCOC(=O)c1cccc(n1)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H29N3O3/c1-2-27-20(26)17-5-3-6-18(22-17)23-12-4-10-21(14-23)11-9-19(25)24(15-21)13-16-7-8-16/h3,5-6,16H,2,4,7-15H2,1H3
• InChIKey: GDQYKHFUYZSUJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carboxylate
• IUPAC传统名: ethyl 6-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carboxylate
• 别名: ethyl 6-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-2-pyridinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8207932
• LogD (pH = 7.4): 2.825182
• Log P: 2.825238
• 摩尔折射率: 103.9952 cm^3
• 极化性: 39.814327 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.46
• LOG S: -4.01
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6