(1R,5R)-6-(cyclobutylmethyl)-3-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 465844
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H26N6O/c27-20(17-5-8-18(9-6-17)26-14-21-22-23-26)25-12-16-4-7-19(13-25)24(11-16)10-15-2-1-3-15/h5-6,8-9,14-16,19H,1-4,7,10-13H2/t16-,19-/m1/s1
• InChIKey: GNPFOPQTJPXGAN-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[4-(1H-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3699254
• LogD (pH = 7.4): 0.06666933
• Log P: 1.9510143
• 摩尔折射率: 106.2792 cm^3
• 极化性: 39.93056 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.14
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4