[(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)amino]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 501662
• 分子式: C22H29ClN4OS
• 平均质量: 433.00986
• 单一同位素质量: 432.17506025
• SMILES: c12n(c(c(n1)C)CNC[C@@H]1[C@@H](N([C@@](C1)(CO)C)CC)c1ccc(cc1)Cl)ccs2
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1c(C)nc2n1ccs2)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN4OS/c1-4-27-20(16-5-7-18(23)8-6-16)17(11-22(27,3)14-28)12-24-13-19-15(2)25-21-26(19)9-10-29-21/h5-10,17,20,24,28H,4,11-14H2,1-3H3/t17-,20+,22+/m1/s1
• InChIKey: ZBDQJTUPFMVPFR-AGHHOFFYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)amino]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)amino]methyl}pyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-({[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]amino}methyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.777404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1603932
• LogD (pH = 7.4): 0.54262
• Log P: 2.8827004
• 摩尔折射率: 131.2356 cm^3
• 极化性: 46.547096 Å^3
• 极化表面积: 52.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.22
• LOG S: -4.18
• 极化表面积: 52.8 Å^2
• 可自由旋转的化学键: 6