9-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 580754
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(cn(c(c1)CN1CCC2(CN(C(=O)CC2)C2CCCC2)CC1)C)C(=O)C
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C22H33N3O2/c1-17(26)18-13-20(23(2)14-18)15-24-11-9-22(10-12-24)8-7-21(27)25(16-22)19-5-3-4-6-19/h13-14,19H,3-12,15-16H2,1-2H3
• InChIKey: DDFANZIXWRJRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14932165
• LogD (pH = 7.4): 1.5242294
• Log P: 1.9350966
• 摩尔折射率: 108.1118 cm^3
• 极化性: 41.704674 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 1.88
• LOG S: -3.51
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4