1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 791131
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1(C(=O)CCn2nccc2C)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCC1CCCCC1)CCn1nccc1C
• InChI: InChI=1S/C23H38N4O/c1-20-8-13-24-27(20)16-10-22(28)26-17-12-23(19-26)11-5-14-25(18-23)15-9-21-6-3-2-4-7-21/h8,13,21H,2-7,9-12,14-19H2,1H3
• InChIKey: WXOOBERXDNFIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 7-(2-cyclohexylethyl)-2-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45039186
• LogD (pH = 7.4): 0.6331297
• Log P: 2.9847534
• 摩尔折射率: 125.7153 cm^3
• 极化性: 44.438835 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 4.09
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6