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

• ChemBase编号: 793839
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)CCn1nc(cc1C)C
• InChI: InChI=1S/C23H38N4O/c1-19-15-20(2)27(24-19)13-9-22(28)26-14-11-23(18-26)10-6-12-25(17-23)16-21-7-4-3-5-8-21/h15,21H,3-14,16-18H2,1-2H3
• InChIKey: PQHQBPGPYRFTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: 7-(cyclohexylmethyl)-2-[3-(3,5-dimethyl-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): -0.72114366
• LogD (pH = 7.4): 0.117934376
• Log P: 2.7495084
• 摩尔折射率: 125.6288 cm^3
• 极化性: 44.35795 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.83
• LOG S: -4.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5