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

• ChemBase编号: 475052
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N6O/c27-19(14-26-22-20(21-23-26)17-4-2-1-3-5-17)25-12-16-8-9-18(13-25)24(11-16)10-15-6-7-15/h1-5,15-16,18H,6-14H2/t16-,18-/m1/s1
• InChIKey: FTTKVFMMVQAYAD-SJLPKXTDSA-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-phenyl-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-phenyl-1,2,3,4-tetrazol-2-yl)ethanone
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(5-phenyl-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): -0.8053892
• LogD (pH = 7.4): 0.7866405
• Log P: 2.540053
• 摩尔折射率: 126.1499 cm^3
• 极化性: 40.148193 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: 2.65
• LOG S: -4.13
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5