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

• ChemBase编号: 640891
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)C(=O)C)CC1
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)C)CCN(CC2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H25N3O4/c1-14(25)24-13-21(12-18(24)20(27)28)7-9-23(10-8-21)19(26)17-11-15-5-3-4-6-16(15)22(17)2/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,27,28)
• InChIKey: STCQJTFKIVICJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(1-methyl-1H-indole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(1-methyl-1H-indol-2-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.598989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0739578
• LogD (pH = 7.4): -2.5210097
• Log P: 0.8223862
• 摩尔折射率: 103.8272 cm^3
• 极化性: 40.661 Å^3
• 极化表面积: 82.85 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: 1
• Log P: -0.35
• LOG S: -3.01
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 2