[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 779837
• 分子式: C15H28N4O2S
• 平均质量: 328.47342
• 单一同位素质量: 328.19329716
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nnc(s1)C(C)C)C
• InChI: InChI=1S/C15H28N4O2S/c1-11(2)14-16-17-15(22-14)19-8-12(13(9-19)10-20)7-18(3)5-6-21-4/h11-13,20H,5-10H2,1-4H3/t12-,13-/m1/s1
• InChIKey: URIWYRWEXMBZSF-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3044856
• LogD (pH = 7.4): -0.7285514
• Log P: 0.91444296
• 摩尔折射率: 91.8475 cm^3
• 极化性: 34.37934 Å^3
• 极化表面积: 61.72 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: -1.08
• LOG S: 0.34
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8