[(3R,4R)-1-(dimethyl-1,3-thiazol-2-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 433848
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: c1(nc(c(s1)C)C)N1C[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)c1sc(c(n1)C)C
• InChI: InChI=1S/C17H29N3O2S/c1-11-5-19(6-12(2)22-11)7-15-8-20(9-16(15)10-21)17-18-13(3)14(4)23-17/h11-12,15-16,21H,5-10H2,1-4H3/t11-,12+,15-,16-/m1/s1
• InChIKey: LGXAXDKLXFSXHF-NOXHYTERSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(dimethyl-1,3-thiazol-2-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(dimethyl-1,3-thiazol-2-yl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2255034
• LogD (pH = 7.4): 1.4533361
• Log P: 1.870459
• 摩尔折射率: 94.599 cm^3
• 极化性: 36.251087 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.32
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4