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

• ChemBase编号: 496392
• 分子式: C17H30N4OS
• 平均质量: 338.5113
• 单一同位素质量: 338.2140326
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](C1)CO)CN(CC)C)N1CCCC1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C17H30N4OS/c1-3-19(2)9-14-10-20(11-15(14)13-22)12-16-8-18-17(23-16)21-6-4-5-7-21/h8,14-15,22H,3-7,9-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: XVHMIEXNVOOGRL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(2-pyrrolidin-1-yl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5908856
• LogD (pH = 7.4): -1.2981602
• Log P: 1.31502
• 摩尔折射率: 97.6555 cm^3
• 极化性: 37.23278 Å^3
• 极化表面积: 42.84 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: -0.06
• LOG S: -0.61
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 7