8-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 340454
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C17H21N3O4/c21-14-12(9-11-3-1-4-13(11)19-14)15(22)20-7-2-5-17(6-8-20)10-18-16(23)24-17/h9H,1-8,10H2,(H,18,23)(H,19,21)
• InChIKey: DPKQVSLJJCMXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 10.957671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33233526
• LogD (pH = 7.4): -0.33243957
• Log P: -0.33233303
• 摩尔折射率: 87.5725 cm^3
• 极化性: 33.039646 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.91
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 1