[(3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 356191
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: N1(C(=O)c2cc3scnc3cc2)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C19H28N4O2S/c1-21(2)6-7-22(3)9-15-10-23(11-16(15)12-24)19(25)14-4-5-17-18(8-14)26-13-20-17/h4-5,8,13,15-16,24H,6-7,9-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: AKGKAOFUSKHSBT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(1,3-benzothiazol-6-ylcarbonyl)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1930606
• LogD (pH = 7.4): -1.5771778
• Log P: 0.4843546
• 摩尔折射率: 105.8904 cm^3
• 极化性: 41.658775 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.76
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7