N-(2-{2,7-diazaspiro[4.5]decan-7-yl}-2-oxoethyl)-4-ethylcyclohexane-1-carboxamide

• ChemBase编号: 329001
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: N1(C(=O)CNC(=O)C2CCC(CC2)CC)CC2(CNCC2)CCC1
• Canonical SMILES: CCC1CCC(CC1)C(=O)NCC(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C19H33N3O2/c1-2-15-4-6-16(7-5-15)18(24)21-12-17(23)22-11-3-8-19(14-22)9-10-20-13-19/h15-16,20H,2-14H2,1H3,(H,21,24)
• InChIKey: HSOXPUDYIFZVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2,7-diazaspiro[4.5]decan-7-yl}-2-oxoethyl)-4-ethylcyclohexane-1-carboxamide
• IUPAC传统名: N-(2-{2,7-diazaspiro[4.5]decan-7-yl}-2-oxoethyl)-4-ethylcyclohexane-1-carboxamide
• 别名: N-[2-(2,7-diazaspiro[4.5]dec-7-yl)-2-oxoethyl]-4-ethylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.404979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9181839
• LogD (pH = 7.4): -1.7714025
• Log P: 1.321605
• 摩尔折射率: 94.9015 cm^3
• 极化性: 37.481728 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.72
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4