N-(2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-4-ethylcyclohexane-1-carboxamide

• ChemBase编号: 859144
• 分子式: C19H33N3O4
• 平均质量: 367.48302
• 单一同位素质量: 367.24710655
• SMILES: N1(C(=O)CNC(=O)C2CCC(CC2)CC)CC2(OCC1)CNCCOC2
• Canonical SMILES: CCC1CCC(CC1)C(=O)NCC(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C19H33N3O4/c1-2-15-3-5-16(6-4-15)18(24)21-11-17(23)22-8-10-26-19(13-22)12-20-7-9-25-14-19/h15-16,20H,2-14H2,1H3,(H,21,24)
• InChIKey: ZNHNEBSPLRARIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-4-ethylcyclohexane-1-carboxamide
• IUPAC传统名: N-(2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-4-ethylcyclohexane-1-carboxamide
• 别名: N-[2-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-yl)-2-oxoethyl]-4-ethylcyclohexanecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.177602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6857998
• LogD (pH = 7.4): -1.1946813
• Log P: 0.339002
• 摩尔折射率: 97.8478 cm^3
• 极化性: 38.901493 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.38
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4