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

• ChemBase编号: 838940
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)c(nc(s1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C18H29N3O3S/c1-11-5-20(6-12(2)24-11)7-15-8-21(9-16(15)10-22)18(23)17-13(3)19-14(4)25-17/h11-12,15-16,22H,5-10H2,1-4H3/t11-,12+,15-,16-/m1/s1
• InChIKey: PUPOKJKBZKIGOC-NOXHYTERSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]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): -2.1898746
• LogD (pH = 7.4): -0.48617825
• Log P: -0.014199186
• 摩尔折射率: 98.7374 cm^3
• 极化性: 38.002575 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: -0.67
• LOG S: -2.62
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4