2-acetyl-8-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 759912
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC2(CN(C(C(=O)O)C2)C(=O)C)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-13-15(8-16(10-20)21(13)3)11-22-6-4-19(5-7-22)9-17(18(25)26)23(12-19)14(2)24/h8,17H,4-7,9,11-12H2,1-3H3,(H,25,26)
• InChIKey: QSNFASUDHYWHBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.591787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2312222
• LogD (pH = 7.4): -2.243435
• Log P: -2.228671
• 摩尔折射率: 98.0417 cm^3
• 极化性: 37.31338 Å^3
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.41
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 3