7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 593975
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H21N3O4/c1-19-9-17(24-16(19)22)6-7-20(10-17)15(21)12-8-11-4-3-5-13(11)18-14(12)23-2/h8H,3-7,9-10H2,1-2H3
• InChIKey: CXPZCISYJIBXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93669796
• LogD (pH = 7.4): 0.93722254
• Log P: 0.9372292
• 摩尔折射率: 86.4081 cm^3
• 极化性: 32.850365 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 0.86
• LOG S: -2.35
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 2