2-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 444960
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)c1nc2CCCc2cc1C(=O)O)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)6-9-25-14-22(13-19(25)26)7-10-24(11-8-22)20-17(21(27)28)12-16-4-3-5-18(16)23-20/h6,12H,3-5,7-11,13-14H2,1-2H3,(H,27,28)
• InChIKey: AFYPJAHTLLZNSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[2-(3-methyl-2-buten-1-yl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6699677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6623104
• LogD (pH = 7.4): 0.32611465
• Log P: 0.66766006
• 摩尔折射率: 110.0361 cm^3
• 极化性: 41.000294 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.59
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4