[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1,2-thiazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 502028
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: N1(C(=O)c2sncc2)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)c1ccns1
• InChI: InChI=1S/C16H25N3O3S/c1-11-5-18(6-12(2)22-11)7-13-8-19(9-14(13)10-20)16(21)15-3-4-17-23-15/h3-4,11-14,20H,5-10H2,1-2H3/t11-,12+,13-,14-/m1/s1
• InChIKey: LZJMVYMJSDBDHA-XJFOESAGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1,2-thiazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1,2-thiazole-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(isothiazol-5-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0918274
• LogD (pH = 7.4): -0.40125048
• Log P: 0.042186595
• 摩尔折射率: 90.4378 cm^3
• 极化性: 34.512737 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -1.42
• LOG S: -1.77
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4