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

• ChemBase编号: 582538
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cn(c(c1)C#N)CC)CC2)C(=O)C
• Canonical SMILES: CCn1cc(cc1C#N)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-3-22-12-15(8-16(22)10-20)11-21-6-4-19(5-7-21)9-17(18(25)26)23(13-19)14(2)24/h8,12,17H,3-7,9,11,13H2,1-2H3,(H,25,26)
• InChIKey: IQNSZHXRUQYDNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(5-cyano-1-ethyl-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: 3.5848527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0724988
• LogD (pH = 7.4): -2.1002674
• Log P: -2.0704536
• 摩尔折射率: 97.6406 cm^3
• 极化性: 37.388824 Å^3
• 极化表面积: 89.57 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.47
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 4