[(3R,4R)-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 658951
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1nnc(s1)C(C)C
• InChI: InChI=1S/C15H26N4OS/c1-11(2)14-16-17-15(21-14)19-8-12(13(9-19)10-20)7-18-5-3-4-6-18/h11-13,20H,3-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: AZKGKTHWWZQFES-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.816672
• LogD (pH = 7.4): -0.2080549
• Log P: 1.367216
• 摩尔折射率: 88.345 cm^3
• 极化性: 32.940933 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: 0.44
• LOG S: -0.83
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5