2-[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 595071
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(N2C[C@@H]3[C@H]4N(C(=O)CCC4)C[C@@H](C2)C3)c(cc2c(n1)CCC2)C(=O)O
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C20H25N3O3/c24-18-6-2-5-17-14-7-12(10-23(17)18)9-22(11-14)19-15(20(25)26)8-13-3-1-4-16(13)21-19/h8,12,14,17H,1-7,9-11H2,(H,25,26)/t12?,14?,17-/m0/s1
• InChIKey: KDCFULPEAHVABB-AJUCZRQESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[(1R,5R,11aS)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6675215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16294724
• LogD (pH = 7.4): -0.502208
• Log P: -0.15753873
• 摩尔折射率: 98.005 cm^3
• 极化性: 36.853054 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.76
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2