(1R,5R)-3-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 554034
• 分子式: C19H33N7O
• 平均质量: 375.51162
• 单一同位素质量: 375.27465871
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C19H33N7O/c1-2-7-24-12-16-3-4-17(24)14-25(13-16)19(27)18-15-26(22-21-18)11-10-23-8-5-20-6-9-23/h15-17,20H,2-14H2,1H3/t16-,17-/m1/s1
• InChIKey: TYQJKQUEPPHDBX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.664579
• LogD (pH = 7.4): -2.6273267
• Log P: 0.48332503
• 摩尔折射率: 117.7368 cm^3
• 极化性: 40.89035 Å^3
• 极化表面积: 69.53 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.83
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 6