N-[(3S,5S)-5-(ethylcarbamoyl)-1-propylpyrrolidin-3-yl]-2-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 685398
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(sc2c1cc(C(=O)N[C@H]1C[C@H](N(C1)CCC)C(=O)NCC)cc2)C
• Canonical SMILES: CCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H26N4O2S/c1-4-8-23-11-14(10-16(23)19(25)20-5-2)22-18(24)13-6-7-17-15(9-13)21-12(3)26-17/h6-7,9,14,16H,4-5,8,10-11H2,1-3H3,(H,20,25)(H,22,24)/t14-,16-/m0/s1
• InChIKey: SPHMSCYCYZBBHX-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-propylpyrrolidin-3-yl]-2-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-propylpyrrolidin-3-yl]-2-methyl-1,3-benzothiazole-5-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-propylpyrrolidin-3-yl}-2-methyl-1,3-benzothiazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.63296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07701271
• LogD (pH = 7.4): 1.4099097
• Log P: 1.6205106
• 摩尔折射率: 102.7002 cm^3
• 极化性: 40.637756 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.96
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6