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

• ChemBase编号: 681726
• 分子式: C20H25FN6O
• 平均质量: 384.4505032
• 单一同位素质量: 384.20738767
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H25FN6O/c21-17-6-4-16(5-7-17)20-22-24-27(23-20)13-19(28)26-11-15-3-8-18(12-26)25(10-15)9-14-1-2-14/h4-7,14-15,18H,1-3,8-13H2/t15-,18-/m1/s1
• InChIKey: LASUWSRZGZWPBS-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanone
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]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): -0.65841854
• LogD (pH = 7.4): 0.9336112
• Log P: 2.6870236
• 摩尔折射率: 126.3663 cm^3
• 极化性: 39.828815 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: 2.87
• LOG S: -4.45
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5