(1S,6R)-9-[3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 316825
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(nnn1CCC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2)c1ccccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N6O2/c24-15-10-13-6-7-14(11-18-15)23(13)16(25)8-9-22-20-17(19-21-22)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,18,24)/t13-,14+/m1/s1
• InChIKey: AJNZJFGWCKSXGX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[3-(5-phenyl-2H-tetrazol-2-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.195546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0640264
• LogD (pH = 7.4): 1.0640264
• Log P: 1.0640265
• 摩尔折射率: 113.4511 cm^3
• 极化性: 35.06451 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.65
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4