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

• ChemBase编号: 862724
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: N1(C(=O)c2ncccc2C)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ncccc1C
• InChI: InChI=1S/C22H23F2N3O/c1-13-3-2-6-25-19(13)22(28)27-12-18(15-9-16(23)11-17(24)10-15)21-20(27)14-4-7-26(21)8-5-14/h2-3,6,9-11,14,18,20-21H,4-5,7-8,12H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: JBCVEFQKUJBELN-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6975061
• LogD (pH = 7.4): 3.0388439
• Log P: 3.1752198
• 摩尔折射率: 102.9232 cm^3
• 极化性: 38.888763 Å^3

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.28