N-cyclohexyl-2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]acetamide

• ChemBase编号: 502053
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: C12(C(=O)N(CCC2)CCO)CN(CC(=O)NC2CCCCC2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)CC(=O)NC1CCCCC1
• InChI: InChI=1S/C18H31N3O3/c22-12-11-21-9-4-7-18(17(21)24)8-10-20(14-18)13-16(23)19-15-5-2-1-3-6-15/h15,22H,1-14H2,(H,19,23)
• InChIKey: RTWBCKZIBUFWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]acetamide
• IUPAC传统名: N-cyclohexyl-2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]acetamide
• 别名: N-cyclohexyl-2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.250865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.567256
• LogD (pH = 7.4): -0.7952326
• Log P: 0.14596379
• 摩尔折射率: 92.711 cm^3
• 极化性: 36.27835 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.38
• LOG S: -2.84
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5