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

• ChemBase编号: 592486
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(C(=O)Cn2nnnc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C19H26N6O/c26-19(14-24-15-20-21-22-24)25-12-17-8-9-18(25)13-23(11-17)10-4-7-16-5-2-1-3-6-16/h1-3,5-6,15,17-18H,4,7-14H2/t17-,18+/m0/s1
• InChIKey: JCPOTUBZJRDSLE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-(3-phenylpropyl)-6-(1H-tetrazol-1-ylacetyl)-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): -1.9322618
• LogD (pH = 7.4): -0.42725876
• Log P: 1.3460133
• 摩尔折射率: 113.0749 cm^3
• 极化性: 38.291782 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 2.26
• LOG S: -3.71
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6