5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 429118
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C23H27N5O/c29-23(19-9-11-21-22(13-19)25-26-24-21)28-15-18-8-10-20(28)16-27(14-18)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,9,11,13,18,20H,4,7-8,10,12,14-16H2,(H,24,25,26)/t18-,20+/m0/s1
• InChIKey: JCOHLULFSDQPKR-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.095637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38058403
• LogD (pH = 7.4): 1.9901724
• Log P: 2.4626522
• 摩尔折射率: 114.77 cm^3
• 极化性: 44.621284 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.78
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5