(2R,3S,6R)-3-(2,3-difluorophenyl)-5-(4-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 732186
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: N1(C(=O)c2c(ccnc2)C)[C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cc1ccncc1C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H23F2N3O/c1-13-5-8-25-11-16(13)22(28)27-12-17(15-3-2-4-18(23)19(15)24)21-20(27)14-6-9-26(21)10-7-14/h2-5,8,11,14,17,20-21H,6-7,9-10,12H2,1H3/t17-,20-,21-/m1/s1
• InChIKey: JJWCCPPLWZYSHP-DUXKGJEZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2839059
• LogD (pH = 7.4): 2.6528602
• Log P: 2.7893696
• 摩尔折射率: 103.2952 cm^3
• 极化性: 38.880062 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.93
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2