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

• ChemBase编号: 541640
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(C[C@H](C1)CC2)CCCn1nnnc1
• Canonical SMILES: c1ccc2c(c1)CC(C2)N1C[C@@H]2CC[C@H](C1)N(C2)CCCn1cnnn1
• InChI: InChI=1S/C20H28N6/c1-2-5-18-11-20(10-17(18)4-1)25-13-16-6-7-19(14-25)24(12-16)8-3-9-26-15-21-22-23-26/h1-2,4-5,15-16,19-20H,3,6-14H2/t16-,19-/m1/s1
• InChIKey: CGWGBQHJVDHTDE-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[3-(1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[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): -2.1098833
• LogD (pH = 7.4): -0.8596825
• Log P: 1.9613116
• 摩尔折射率: 116.638 cm^3
• 极化性: 39.557186 Å^3
• 极化表面积: 50.08 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: 2.59
• LOG S: -2.97
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5