(1S,5R)-6-(cyclobutylmethyl)-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 478055
• 分子式: C16H28N6
• 平均质量: 304.43372
• 单一同位素质量: 304.23754493
• SMILES: n1nn(cn1)CCCN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCn1cnnn1
• InChI: InChI=1S/C16H28N6/c1-3-14(4-1)10-21-11-15-5-6-16(21)12-20(9-15)7-2-8-22-13-17-18-19-22/h13-16H,1-12H2/t15-,16+/m0/s1
• InChIKey: NMYWCTIBIONQDD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[3-(1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[3-(1H-tetrazol-1-yl)propyl]-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): -3.5224588
• LogD (pH = 7.4): -1.3230252
• Log P: 1.0736676
• 摩尔折射率: 100.8336 cm^3
• 极化性: 33.80326 Å^3
• 极化表面积: 50.08 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: 1.79
• LOG S: -1.94
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6