2-[(1,3-benzothiazol-2-yl)amino]-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 405242
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: N1(C(=O)CNc2nc3c(s2)cccc3)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H24N4O2S/c1-20(2)8-12-9-21(10-13(12)11-22)16(23)7-18-17-19-14-5-3-4-6-15(14)24-17/h3-6,12-13,22H,7-11H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
• InChIKey: CJMODIXQPFGURV-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,3-benzothiazol-2-yl)amino]-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,3-benzothiazol-2-ylamino)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-(N-1,3-benzothiazol-2-ylglycyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.543096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8530135
• LogD (pH = 7.4): -1.3676062
• Log P: 0.4431386
• 摩尔折射率: 96.3668 cm^3
• 极化性: 37.79099 Å^3
• 极化表面积: 68.7 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: 0.84
• LOG S: -2.46
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6