1-{4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 445845
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC2(C1)CCCN(C2)CC1CCCCC1)C)C(=O)C
• InChI: InChI=1S/C24H37N3O2/c1-17-21(18(2)25-22(17)19(3)28)23(29)27-13-11-24(16-27)10-7-12-26(15-24)14-20-8-5-4-6-9-20/h20,25H,4-16H2,1-3H3
• InChIKey: WAROQFHSPXMSNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.4705925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14071745
• LogD (pH = 7.4): 1.2488022
• Log P: 3.2038193
• 摩尔折射率: 118.6864 cm^3
• 极化性: 45.10367 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 3.93
• LOG S: -5.61
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4