[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 417931
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1c(csc1CN1C[C@H]([C@H](C1)CO)CN(C)C)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H25N3OS/c1-20(2)8-15-9-21(10-16(15)12-22)11-18-19-17(13-23-18)14-6-4-3-5-7-14/h3-7,13,15-16,22H,8-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: VFVJAKUWCHEQTC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7756321
• LogD (pH = 7.4): -0.5443979
• Log P: 1.7339234
• 摩尔折射率: 95.7711 cm^3
• 极化性: 38.586384 Å^3
• 极化表面积: 39.6 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: 2.23
• LOG S: -2.51
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6