2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 639284
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(c2nc(cs2)C(=O)N)[C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C20H24N4O2S/c1-26-14-4-2-3-13(9-14)15-10-24(20-22-16(11-27-20)19(21)25)17-12-5-7-23(8-6-12)18(15)17/h2-4,9,11-12,15,17-18H,5-8,10H2,1H3,(H2,21,25)/t15-,17+,18+/m0/s1
• InChIKey: CKZRRDGSLXKHAB-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(3R*,3aR*,7aR*)-3-(3-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.209619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12094328
• LogD (pH = 7.4): 1.6511272
• Log P: 2.4401302
• 摩尔折射率: 105.3862 cm^3
• 极化性: 40.053253 Å^3
• 极化表面积: 71.69 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.08
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4