(1R,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 781447
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H26FN3O/c1-21(2)19(24)23-13-16-7-10-18(14-23)22(12-16)11-3-4-15-5-8-17(20)9-6-15/h3-6,8-9,16,18H,7,10-14H2,1-2H3/b4-3+/t16-,18-/m1/s1
• InChIKey: DKJJWBZYBTWNCM-CMDLKFMISA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-N,N-dimethyl-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): 0.1493125
• LogD (pH = 7.4): 1.8798382
• Log P: 2.4251668
• 摩尔折射率: 95.7485 cm^3
• 极化性: 36.164135 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.25
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3