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

• ChemBase编号: 376852
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C18H23N3O4/c1-24-15-13(10-12-4-2-5-14(12)20-15)16(22)21-8-3-6-18(7-9-21)11-19-17(23)25-18/h10H,2-9,11H2,1H3,(H,19,23)
• InChIKey: CFPMUYVUZRPUEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2-methoxy-6,7-dihydro-5H-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: 12.322661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2903432
• LogD (pH = 7.4): 1.2908642
• Log P: 1.2908756
• 摩尔折射率: 91.0214 cm^3
• 极化性: 34.67945 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.2
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 2