(1R,5R)-6-(cyclobutylmethyl)-3-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 645313
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H26N4O/c1-13-7-20-17(8-19-13)18(23)22-11-15-5-6-16(12-22)21(10-15)9-14-3-2-4-14/h7-8,14-16H,2-6,9-12H2,1H3/t15-,16-/m1/s1
• InChIKey: VHXXLZHQUVRMGO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(5-methylpyrazin-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2209146
• LogD (pH = 7.4): -0.6424353
• Log P: 0.9954656
• 摩尔折射率: 89.25 cm^3
• 极化性: 34.58142 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.77
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3