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

• ChemBase编号: 453805
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: N1(c2ncc(cc2)CSC)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CSCc1ccc(nc1)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H31N3O2S/c1-14-7-21(8-15(2)24-14)9-17-10-22(11-18(17)12-23)19-5-4-16(6-20-19)13-25-3/h4-6,14-15,17-18,23H,7-13H2,1-3H3/t14-,15+,17-,18-/m1/s1
• InChIKey: SVXMYGYHPGZBLG-CYGHRXIMSA-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-{5-[(methylsulfanyl)methyl]pyridin-2-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-{5-[(methylthio)methyl]pyridin-2-yl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8092538
• LogD (pH = 7.4): 1.4117512
• Log P: 1.9979991
• 摩尔折射率: 105.9216 cm^3
• 极化性: 40.789234 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.48
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6