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

• ChemBase编号: 408375
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: N1(C(=O)CCc2nc(sc2)N)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C14H24N4O2S/c1-17(2)5-10-6-18(7-11(10)8-19)13(20)4-3-12-9-21-14(15)16-12/h9-11,19H,3-8H2,1-2H3,(H2,15,16)/t10-,11-/m1/s1
• InChIKey: VKBZQTKYUALHNI-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: {(3R*,4R*)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.396893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2163143
• LogD (pH = 7.4): -2.6732898
• Log P: -0.86174905
• 摩尔折射率: 84.4113 cm^3
• 极化性: 32.161953 Å^3
• 极化表面积: 82.69 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: -0.93
• LOG S: -1.99
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6