(2R,3R,6R)-5-(cyclopropylmethyl)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 734962
• 分子式: C19H24F2N2
• 平均质量: 318.4040664
• 单一同位素质量: 318.19075522
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CC1CC1)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CC1CC1
• InChI: InChI=1S/C19H24F2N2/c20-15-7-14(8-16(21)9-15)17-11-23(10-12-1-2-12)18-13-3-5-22(6-4-13)19(17)18/h7-9,12-13,17-19H,1-6,10-11H2/t17-,18+,19+/m0/s1
• InChIKey: MCHZIQNWTDWUGZ-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(cyclopropylmethyl)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(cyclopropylmethyl)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(cyclopropylmethyl)-3-(3,5-difluorophenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.19612597
• LogD (pH = 7.4): 1.2322185
• Log P: 3.193129
• 摩尔折射率: 87.4112 cm^3
• 极化性: 33.640705 Å^3
• 极化表面积: 6.48 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: 3.22
• LOG S: -3.26
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3