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

• ChemBase编号: 572180
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnn1)N)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)Cn1nnnc1N
• InChI: InChI=1S/C19H27N7O/c20-19-21-22-23-26(19)14-18(27)25-12-16-8-9-17(25)13-24(11-16)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H2,20,21,23)/t16-,17+/m0/s1
• InChIKey: PUWRWFVJLNSIIN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 1-{2-oxo-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.2892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0769382
• LogD (pH = 7.4): -0.5719347
• Log P: 1.2013373
• 摩尔折射率: 117.2486 cm^3
• 极化性: 39.432076 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.22
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 6