1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 525706
• 分子式: C21H23F2N3OS
• 平均质量: 403.4886264
• 单一同位素质量: 403.15298981
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)Cc1nc(sc1)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C21H23F2N3OS/c1-12-24-17(11-28-12)9-19(27)26-10-18(14-6-15(22)8-16(23)7-14)21-20(26)13-2-4-25(21)5-3-13/h6-8,11,13,18,20-21H,2-5,9-10H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: DMVFAENNLGXBQQ-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (2R*,3R*,6R*)-3-(3,5-difluorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0125078
• LogD (pH = 7.4): 2.457141
• Log P: 2.6414938
• 摩尔折射率: 103.7394 cm^3
• 极化性: 39.6585 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.69
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3