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

• ChemBase编号: 543936
• 分子式: C14H26N4O2S
• 平均质量: 314.44684
• 单一同位素质量: 314.17764709
• SMILES: c1(sc(nn1)CC)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nnc(s1)CC)C
• InChI: InChI=1S/C14H26N4O2S/c1-4-13-15-16-14(21-13)18-8-11(12(9-18)10-19)7-17(2)5-6-20-3/h11-12,19H,4-10H2,1-3H3/t11-,12-/m1/s1
• InChIKey: BYCTXCWSQJBPGR-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-3-pyrrolidinyl)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): -2.8474753
• LogD (pH = 7.4): -1.2715377
• Log P: 0.3714567
• 摩尔折射率: 87.273 cm^3
• 极化性: 32.546223 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: -1.43
• LOG S: 0.5
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8