[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 531818
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](C1)CO)CN(CC)C)c1c(C)cccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cnc(s1)c1ccccc1C)C
• InChI: InChI=1S/C20H29N3OS/c1-4-22(3)10-16-11-23(12-17(16)14-24)13-18-9-21-20(25-18)19-8-6-5-7-15(19)2/h5-9,16-17,24H,4,10-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: ZKZTUPZSKUGESM-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5090818
• LogD (pH = 7.4): -0.07089673
• Log P: 2.6551201
• 摩尔折射率: 116.3554 cm^3
• 极化性: 41.511597 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.28
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7