2-{9-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase编号: 734168
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cn(c(c1)C#N)C)CC2)C(C(=O)O)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC2(CC1)CCC(=O)N(C2)C(C(=O)O)C
• InChI: InChI=1S/C19H26N4O3/c1-14(18(25)26)23-13-19(4-3-17(23)24)5-7-22(8-6-19)12-15-9-16(10-20)21(2)11-15/h9,11,14H,3-8,12-13H2,1-2H3,(H,25,26)
• InChIKey: ORXDJPHFEOZZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• IUPAC传统名: 2-{9-[(5-cyano-1-methylpyrrol-3-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• 别名: 2-{9-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}propanoic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.7441494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.807558
• LogD (pH = 7.4): -1.8307292
• Log P: -1.8041278
• 摩尔折射率: 97.5959 cm^3
• 极化性: 37.389057 Å^3
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.49
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 4