2-acetyl-8-(4-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 338659
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1[nH]cc(c1)C)CC2)C(=O)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-11-7-13(18-9-11)15(22)19-5-3-17(4-6-19)8-14(16(23)24)20(10-17)12(2)21/h7,9,14,18H,3-6,8,10H2,1-2H3,(H,23,24)
• InChIKey: ITGYCAZOZGUMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(4-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(4-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.6252294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7777712
• LogD (pH = 7.4): -3.2408187
• Log P: 0.09325364
• 摩尔折射率: 87.644 cm^3
• 极化性: 33.243553 Å^3
• 极化表面积: 93.71 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: 4
• 质子供体: 2
• Log P: -1.68
• LOG S: -1.51
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2