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

• ChemBase编号: 333606
• 分子式: C11H19N3OS
• 平均质量: 241.35306
• 单一同位素质量: 241.12488324
• SMILES: c1(nnc(s1)C)CN1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: Cc1nnc(s1)CN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C11H19N3OS/c1-8-12-13-9(16-8)5-14-6-10(2,3)11(4,15)7-14/h15H,5-7H2,1-4H3/t11-/m0/s1
• InChIKey: KDYYHMWWGSMHLY-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1304462
• LogD (pH = 7.4): 0.24551629
• Log P: 0.39627153
• 摩尔折射率: 65.956 cm^3
• 极化性: 25.175035 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -0.82
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2