(1S,5R)-3-(pyridin-4-ylmethyl)-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 455730
• 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@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)N1CCCC1
• InChI: InChI=1S/C18H26N4O/c23-18(21-9-1-2-10-21)22-13-16-3-4-17(22)14-20(12-16)11-15-5-7-19-8-6-15/h5-8,16-17H,1-4,9-14H2/t16-,17+/m0/s1
• InChIKey: MEABZIGYCRIZDP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-4-ylmethyl)-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-4-ylmethyl)-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-pyridinylmethyl)-6-(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): -1.5205864
• LogD (pH = 7.4): 0.23271354
• Log P: 0.86067426
• 摩尔折射率: 90.5976 cm^3
• 极化性: 35.04971 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