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

• ChemBase编号: 426411
• 分子式: C19H21FN4OS
• 平均质量: 372.4596432
• 单一同位素质量: 372.14201053
• SMILES: N1(C(=O)c2c(nns2)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)c1snnc1C
• InChI: InChI=1S/C19H21FN4OS/c1-11-18(26-22-21-11)19(25)24-10-15(12-2-4-14(20)5-3-12)17-16(24)13-6-8-23(17)9-7-13/h2-5,13,15-17H,6-10H2,1H3/t15-,16+,17+/m0/s1
• InChIKey: PURKFBKPGMOJRL-GVDBMIGSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(4-methyl-1,2,3-thiadiazole-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-1,2,3-thiadiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53566116
• LogD (pH = 7.4): 2.0043883
• Log P: 2.2034657
• 摩尔折射率: 98.8681 cm^3
• 极化性: 37.09562 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.67
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2