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

• ChemBase编号: 360965
• 分子式: C20H21F2N3OS
• 平均质量: 389.4620464
• 单一同位素质量: 389.13733975
• SMILES: N1(C(=O)c2c(ncs2)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)c1scnc1C
• InChI: InChI=1S/C20H21F2N3OS/c1-11-19(27-10-23-11)20(26)25-9-14(13-3-2-4-15(21)16(13)22)18-17(25)12-5-7-24(18)8-6-12/h2-4,10,12,14,17-18H,5-9H2,1H3/t14-,17+,18+/m0/s1
• InChIKey: KRBHBZGTFHDJNV-BMGDILEWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(4-methyl-1,3-thiazol-5-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): 1.2613263
• LogD (pH = 7.4): 2.3487992
• Log P: 2.4162228
• 摩尔折射率: 99.9949 cm^3
• 极化性: 37.64034 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: 1.66
• LOG S: -3.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2