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

• ChemBase编号: 375819
• 分子式: C12H22N4OS
• 平均质量: 270.39428
• 单一同位素质量: 270.15143234
• SMILES: c1(sc(nn1)C)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CC)C)c1nnc(s1)C
• InChI: InChI=1S/C12H22N4OS/c1-4-15(3)5-10-6-16(7-11(10)8-17)12-14-13-9(2)18-12/h10-11,17H,4-8H2,1-3H3/t10-,11-/m1/s1
• InChIKey: JUIRLWOFXHPLPE-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.327445
• LogD (pH = 7.4): -2.0989254
• Log P: 0.07470432
• 摩尔折射率: 76.3512 cm^3
• 极化性: 28.155697 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: 0.36
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5