4-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl}benzoic acid

• ChemBase编号: 767866
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N12[C@H]([C@H]3CN(C[C@H](C2)C3)Cc2ccc(C(=O)O)cc2)CCCC1=O
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C19H24N2O3/c22-18-3-1-2-17-16-8-14(11-21(17)18)10-20(12-16)9-13-4-6-15(7-5-13)19(23)24/h4-7,14,16-17H,1-3,8-12H2,(H,23,24)/t14?,16?,17-/m0/s1
• InChIKey: ZQXDDPUUSANCQU-PREGVCBESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6737373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1869383
• LogD (pH = 7.4): -1.1865597
• Log P: -1.1834345
• 摩尔折射率: 91.5051 cm^3
• 极化性: 35.301582 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.76
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3