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

• ChemBase编号: 854032
• 分子式: C21H22F2N2O2
• 平均质量: 372.4083864
• 单一同位素质量: 372.16493439
• SMILES: N1(C(=O)c2c(occ2)C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H22F2N2O2/c1-12-14(7-10-27-12)21(26)25-11-16(15-3-2-4-17(22)18(15)23)20-19(25)13-5-8-24(20)9-6-13/h2-4,7,10,13,16,19-20H,5-6,8-9,11H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: YAFQKXZAYDWPAG-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(2-methyl-3-furoyl)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): 1.4322054
• LogD (pH = 7.4): 2.7172048
• Log P: 2.8334274
• 摩尔折射率: 98.074 cm^3
• 极化性: 36.6906 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.68
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2