1-[(1R,5R)-6-(cyclopropylmethyl)-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: 317954
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)Cc2ccc(n3nnnc3)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H26N6O/c27-20(9-15-3-6-18(7-4-15)26-14-21-22-23-26)25-12-17-5-8-19(13-25)24(11-17)10-16-1-2-16/h3-4,6-7,14,16-17,19H,1-2,5,8-13H2/t17-,19-/m1/s1
• InChIKey: HSZMOAYHHITCIY-IEBWSBKVSA-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-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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): -1.8311114
• LogD (pH = 7.4): -0.38868004
• Log P: 1.486611
• 摩尔折射率: 105.7296 cm^3
• 极化性: 40.14415 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: 1.91
• LOG S: -3.5
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5