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

• ChemBase编号: 502609
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c12n(c(c(n1)C)CN1C[C@H]([C@H](C1)CO)CN(CCOC)C)ccs2
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C17H28N4O2S/c1-13-16(21-5-7-24-17(21)18-13)11-20-9-14(15(10-20)12-22)8-19(2)4-6-23-3/h5,7,14-15,22H,4,6,8-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: GQOGXOXIYVQXGG-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7829337
• LogD (pH = 7.4): -2.2784748
• Log P: -0.20671083
• 摩尔折射率: 109.4384 cm^3
• 极化性: 37.64066 Å^3
• 极化表面积: 53.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.26
• 极化表面积: 53.24 Å^2
• 可自由旋转的化学键: 8