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

• ChemBase编号: 571184
• 分子式: C11H19N3OS
• 平均质量: 241.35306
• 单一同位素质量: 241.12488324
• SMILES: c1(N2C[C@]([C@@H](C2)C)(C(C)C)O)sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C11H19N3OS/c1-7(2)11(15)6-14(5-8(11)3)10-13-12-9(4)16-10/h7-8,15H,5-6H2,1-4H3/t8-,11-/m1/s1
• InChIKey: WXBCERRCWJCTAD-LDYMZIIASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.952769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5691231
• LogD (pH = 7.4): 1.5691454
• Log P: 1.5691458
• 摩尔折射率: 66.6409 cm^3
• 极化性: 24.793663 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.54
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2