2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 314880
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2nc3CCCc3cc2C(=O)O)CCC1=O
• InChI: InChI=1S/C21H29N3O4/c25-11-3-10-23-13-21(8-6-18(23)26)7-2-9-24(14-21)19-16(20(27)28)12-15-4-1-5-17(15)22-19/h12,25H,1-11,13-14H2,(H,27,28)
• InChIKey: HYKXXNWUUPUAIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6676457
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7282932
• LogD (pH = 7.4): -1.067276
• Log P: -0.72288966
• 摩尔折射率: 106.5226 cm^3
• 极化性: 40.056503 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -3.02
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5