N,N-dimethyl-5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide

• ChemBase编号: 496097
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N(C)C)oc(CN2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-21(2)20(24)19-6-5-18(26-19)14-23-12-15-3-4-17(23)13-22(11-15)16-7-9-25-10-8-16/h5-6,15-17H,3-4,7-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: QCMFDHUDMCDENL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide
• 别名: N,N-dimethyl-5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8880198
• LogD (pH = 7.4): -0.77595496
• Log P: 0.5712746
• 摩尔折射率: 102.0879 cm^3
• 极化性: 39.220448 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.65
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 4