(1R,5R)-N,N-dimethyl-6-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 670474
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3oc(cc3)CCC)C[C@H](C1)CC2
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H29N3O2/c1-4-5-16-8-9-17(23-16)13-20-10-14-6-7-15(20)12-21(11-14)18(22)19(2)3/h8-9,14-15H,4-7,10-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: JQERWMJUSJDNKV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(5-propyl-2-furyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.437902
• LogD (pH = 7.4): 1.305965
• Log P: 1.8994483
• 摩尔折射率: 91.8791 cm^3
• 极化性: 35.309437 Å^3
• 极化表面积: 39.93 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.14
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4