N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 461913
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2cc3scnc3cc2)C1)C1CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C18H21N3O3S/c1-24-9-17(22)21-7-13(11-2-3-11)15(8-21)20-18(23)12-4-5-14-16(6-12)25-10-19-14/h4-6,10-11,13,15H,2-3,7-9H2,1H3,(H,20,23)/t13-,15+/m1/s1
• InChIKey: PNLQNHIVTGTUFE-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)pyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.733979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9545182
• LogD (pH = 7.4): 0.95459175
• Log P: 0.9545927
• 摩尔折射率: 94.1779 cm^3
• 极化性: 37.34029 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.64
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5