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

• ChemBase编号: 431961
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c12n(c(c(n1)C)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1)ccs2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H26N4O2S/c1-13-16(21-4-7-24-17(21)18-13)11-20-9-14(15(10-20)12-22)8-19-2-5-23-6-3-19/h4,7,14-15,22H,2-3,5-6,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: GWWSXOHHHJVZMW-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.001329
• LogD (pH = 7.4): -1.6005936
• Log P: -0.3782358
• 摩尔折射率: 107.4694 cm^3
• 极化性: 36.91951 Å^3
• 极化表面积: 53.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.46
• 极化表面积: 53.24 Å^2
• 可自由旋转的化学键: 5