N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 333346
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@H]2O)cccc3)sc(nc1)CN1CCCC1
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1cnc(s1)CN1CCCC1)cccc2
• InChI: InChI=1S/C18H21N3O2S/c22-14-9-12-5-1-2-6-13(12)17(14)20-18(23)15-10-19-16(24-15)11-21-7-3-4-8-21/h1-2,5-6,10,14,17,22H,3-4,7-9,11H2,(H,20,23)/t14-,17-/m1/s1
• InChIKey: NISKWLIDUBNGIO-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.502873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3963347
• LogD (pH = 7.4): 1.3993843
• Log P: 1.4529488
• 摩尔折射率: 93.9912 cm^3
• 极化性: 35.979435 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.47
• LOG S: -2.96
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4