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

• ChemBase编号: 414376
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C18H29N3O4S/c1-11-5-20(6-12(2)25-11)7-14-8-21(9-15(14)10-22)17(23)16-13(3)19-18(24-4)26-16/h11-12,14-15,22H,5-10H2,1-4H3/t11-,12+,14-,15-/m1/s1
• InChIKey: CMSYPVTYHOFSDI-AYRXBEOTSA-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-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2-methoxy-4-methyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7791096
• LogD (pH = 7.4): -0.077663146
• Log P: 0.38931483
• 摩尔折射率: 100.2332 cm^3
• 极化性: 38.809113 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.82
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5