N-ethyl-6-[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide

• ChemBase编号: 614841
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncc(C(=O)NCC)cc1)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)c2ccc(cn2)C(=O)NCC)CCC1=O
• InChI: InChI=1S/C20H30N4O3/c1-3-21-19(26)16-4-5-17(22-14-16)23-10-8-20(9-11-23)7-6-18(25)24(15-20)12-13-27-2/h4-5,14H,3,6-13,15H2,1-2H3,(H,21,26)
• InChIKey: WKALJCADNMCQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide
• 别名: N-ethyl-6-[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.620013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63713664
• LogD (pH = 7.4): 0.72550595
• Log P: 0.72676694
• 摩尔折射率: 105.5725 cm^3
• 极化性: 39.65292 Å^3
• 极化表面积: 74.77 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: 1.26
• LOG S: -3.01
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6