1-(3,5-dimethyl-4-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 493347
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H31N3O2/c1-14-17(15(2)21-18(14)16(3)24)19(25)23-12-8-20(9-13-23)6-5-10-22(4)11-7-20/h21H,5-13H2,1-4H3
• InChIKey: YTAOITIMVTUJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-4-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,5-dimethyl-4-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1H-pyrrol-2-yl)ethanone
• 别名: 1-{3,5-dimethyl-4-[(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)carbonyl]-1H-pyrrol-2-yl}ethanone

理论计算性质

JChem

• Acid pKa: 12.473312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8037722
• LogD (pH = 7.4): -1.0007502
• Log P: 1.6668584
• 摩尔折射率: 102.4514 cm^3
• 极化性: 38.46655 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.32
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2