2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 645926
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: N1(C(=O)c2cc(n3nnnc3)ccc2O)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Oc1ccc(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)n1cnnn1
• InChI: InChI=1S/C20H26N6O3/c27-19-4-3-16(26-13-21-22-23-26)9-18(19)20(28)25-11-14-1-2-17(25)12-24(10-14)15-5-7-29-8-6-15/h3-4,9,13-15,17,27H,1-2,5-8,10-12H2/t14-,17+/m0/s1
• InChIKey: KINNMGIRKXCFCK-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.530444
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2478786
• LogD (pH = 7.4): -0.770581
• Log P: 0.13659748
• 摩尔折射率: 110.1926 cm^3
• 极化性: 41.26314 Å^3
• 极化表面积: 96.61 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: 7
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.12
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3