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

• ChemBase编号: 528597
• 分子式: C20H33N7O
• 平均质量: 387.52232
• 单一同位素质量: 387.27465871
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H33N7O/c28-20(19-15-27(23-22-19)10-9-24-7-5-21-6-8-24)26-13-17-3-4-18(14-26)25(12-17)11-16-1-2-16/h15-18,21H,1-14H2/t17-,18-/m1/s1
• InChIKey: PWKCHTZGBJFUEI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-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): -5.8613973
• LogD (pH = 7.4): -2.8706512
• Log P: 0.38457194
• 摩尔折射率: 120.4062 cm^3
• 极化性: 42.005077 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: -0.65
• LOG S: -2.78
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 6