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

• ChemBase编号: 387029
• 分子式: C20H22FN3OS
• 平均质量: 371.4715832
• 单一同位素质量: 371.14676156
• SMILES: N1(C(=O)c2c(ncs2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1scnc1C
• InChI: InChI=1S/C20H22FN3OS/c1-12-19(26-11-22-12)20(25)24-10-16(13-2-4-15(21)5-3-13)18-17(24)14-6-8-23(18)9-7-14/h2-5,11,14,16-18H,6-10H2,1H3/t16-,17+,18+/m0/s1
• InChIKey: ZRXOERFXUJUHQS-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-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-(4-fluorophenyl)-5-(4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-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): 0.2941338
• LogD (pH = 7.4): 1.9263998
• Log P: 2.273521
• 摩尔折射率: 99.7785 cm^3
• 极化性: 37.90891 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: 1.7
• LOG S: -3.36
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2