2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 733272
• 分子式: C18H21F2N7O
• 平均质量: 389.4024464
• 单一同位素质量: 389.17756477
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)Cn1c(nnn1)N
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)Cn1nnnc1N
• InChI: InChI=1S/C18H21F2N7O/c19-13-3-1-2-11(15(13)20)12-8-26(14(28)9-27-18(21)22-23-24-27)16-10-4-6-25(7-5-10)17(12)16/h1-3,10,12,16-17H,4-9H2,(H2,21,22,24)/t12-,16+,17+/m0/s1
• InChIKey: CEQSQLTZRKODFP-JCURWCKSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: 1-{2-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.2892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.048749
• LogD (pH = 7.4): 0.3751304
• Log P: 0.54881084
• 摩尔折射率: 110.8896 cm^3
• 极化性: 36.42759 Å^3
• 极化表面积: 93.17 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.79
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3