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

• ChemBase编号: 584547
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: N1(c2nc(cs2)C(=O)N)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: NC(=O)c1csc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C19H22N4OS/c20-18(24)15-11-25-19(21-15)23-10-14(12-4-2-1-3-5-12)17-16(23)13-6-8-22(17)9-7-13/h1-5,11,13-14,16-17H,6-10H2,(H2,20,24)/t14-,16+,17+/m0/s1
• InChIKey: RCENNQLWIWFHBV-USXIJHARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.2096195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21940956
• LogD (pH = 7.4): 1.5421343
• Log P: 2.5978014
• 摩尔折射率: 98.923 cm^3
• 极化性: 37.52056 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.93
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3