3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 622038
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: N1(C(=O)CCc2nc(sc2)N)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C18H30N4O3S/c1-12-5-21(6-13(2)25-12)7-14-8-22(9-15(14)10-23)17(24)4-3-16-11-26-18(19)20-16/h11-15,23H,3-10H2,1-2H3,(H2,19,20)/t12-,13+,14-,15-/m1/s1
• InChIKey: MJRDHTYUWHSDMZ-LXTVHRRPSA-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-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]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-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: ((3R*,4R*)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.396892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.561358
• LogD (pH = 7.4): -0.776077
• Log P: -0.24709944
• 摩尔折射率: 102.3234 cm^3
• 极化性: 39.50105 Å^3
• 极化表面积: 91.92 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: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -3.01
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 6