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

• ChemBase编号: 748477
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H31N3O3S/c1-4-5-18-20-17(12-26-18)19(24)22-9-15(16(10-22)11-23)8-21-6-13(2)25-14(3)7-21/h12-16,23H,4-11H2,1-3H3/t13-,14+,15-,16-/m1/s1
• InChIKey: VQNBFIFCYCVNHF-QKPAOTATSA-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-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9044402
• LogD (pH = 7.4): 0.7936011
• Log P: 1.252946
• 摩尔折射率: 103.2177 cm^3
• 极化性: 39.91287 Å^3
• 极化表面积: 65.9 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: 1
• Log P: -0.07
• LOG S: -3.23
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6