1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 427409
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: N1(C(=O)Cc2ccc(n3nnnc3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H28N6O/c28-21(10-16-4-7-19(8-5-16)27-15-22-23-24-27)26-13-18-6-9-20(14-26)25(12-18)11-17-2-1-3-17/h4-5,7-8,15,17-18,20H,1-3,6,9-14H2/t18-,20-/m1/s1
• InChIKey: CHCIKULWIPGHON-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-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): -1.4470696
• LogD (pH = 7.4): -0.14156966
• Log P: 1.9311796
• 摩尔折射率: 110.3306 cm^3
• 极化性: 41.985195 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.08
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5