ethyl 6-[9-oxo-8-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylate

• ChemBase编号: 702404
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(C(=O)OCC)cc1)CCC2)C(C)C
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCCC2(C1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C20H29N3O3/c1-4-26-19(25)16-6-7-17(21-12-16)22-11-5-9-20(13-22)10-8-18(24)23(14-20)15(2)3/h6-7,12,15H,4-5,8-11,13-14H2,1-3H3
• InChIKey: MNRNMLOFNANYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-[9-oxo-8-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 6-{8-isopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carboxylate
• 别名: ethyl 6-(8-isopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.590719
• LogD (pH = 7.4): 2.6316442
• Log P: 2.6321936
• 摩尔折射率: 101.5926 cm^3
• 极化性: 38.692688 Å^3
• 极化表面积: 62.74 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: 3.09
• LOG S: -4.46
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5