(3R,4R)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 602947
• 分子式: C12H22N4OS
• 平均质量: 270.39428
• 单一同位素质量: 270.15143234
• SMILES: n1c(N2C[C@]([C@@H](C2)C)(C(C)C)O)snc1N(C)C
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)c1snc(n1)N(C)C)C
• InChI: InChI=1S/C12H22N4OS/c1-8(2)12(17)7-16(6-9(12)3)11-13-10(14-18-11)15(4)5/h8-9,17H,6-7H2,1-5H3/t9-,12-/m1/s1
• InChIKey: BNSAXBMJIJWPPC-BXKDBHETSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-3-isopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-3-isopropyl-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.952785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.816209
• LogD (pH = 7.4): 2.817645
• Log P: 2.8176637
• 摩尔折射率: 76.2653 cm^3
• 极化性: 27.840305 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.57
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3