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

• ChemBase编号: 347135
• 分子式: C22H26FN3OS
• 平均质量: 399.5247432
• 单一同位素质量: 399.17806169
• SMILES: N1(C(=O)c2nc(sc2)CCC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3OS/c1-2-3-19-24-18(13-28-19)22(27)26-12-17(14-4-6-16(23)7-5-14)21-20(26)15-8-10-25(21)11-9-15/h4-7,13,15,17,20-21H,2-3,8-12H2,1H3/t17-,20+,21+/m0/s1
• InChIKey: MXYWUNIQSHGEGO-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3R*,6R*)-3-(4-fluorophenyl)-5-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-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): 1.4073603
• LogD (pH = 7.4): 3.1331594
• Log P: 3.6637309
• 摩尔折射率: 108.6995 cm^3
• 极化性: 41.576366 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4