(1S,5R)-6-[(5-methylfuran-2-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 455576
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O/c1-15-2-5-19(23-15)14-22-12-17-3-4-18(22)13-21(11-17)10-16-6-8-20-9-7-16/h2,5-9,17-18H,3-4,10-14H2,1H3/t17-,18+/m0/s1
• InChIKey: KGDVVDDHQWTCDF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-methylfuran-2-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-methylfuran-2-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-2-furyl)methyl]-3-(4-pyridinylmethyl)-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): -1.5789042
• LogD (pH = 7.4): 0.6045023
• Log P: 2.0984569
• 摩尔折射率: 92.4685 cm^3
• 极化性: 35.823936 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -0.61
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4