[(3R,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 788360
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)c(nc(s1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C17H30N4O2S/c1-12-16(24-13(2)18-12)17(23)21-9-14(15(10-21)11-22)8-20(5)7-6-19(3)4/h14-15,22H,6-11H2,1-5H3/t14-,15-/m1/s1
• InChIKey: KTVNPSIBBNEYPR-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2876353
• LogD (pH = 7.4): -2.6717367
• Log P: -0.6102043
• 摩尔折射率: 98.8444 cm^3
• 极化性: 37.695698 Å^3
• 极化表面积: 59.91 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: 1
• Log P: -1.03
• LOG S: -2.22
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7