(1R,5R)-6-(pyridin-2-ylmethyl)-3-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 396959
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(C(=O)N2CCCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCCC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C18H26N4O/c23-18(20-9-3-4-10-20)22-12-15-6-7-17(14-22)21(11-15)13-16-5-1-2-8-19-16/h1-2,5,8,15,17H,3-4,6-7,9-14H2/t15-,17-/m1/s1
• InChIKey: HGADSTASWJGVDK-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(pyridin-2-ylmethyl)-3-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(pyridin-2-ylmethyl)-3-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.59985775
• LogD (pH = 7.4): 0.78649616
• Log P: 0.9421462
• 摩尔折射率: 90.0754 cm^3
• 极化性: 35.050804 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.32
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2