(3R,4R)-3,4-dimethyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 832348
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C15H19N3O2/c1-9-7-18(8-15(9,3)20)14(19)11-4-5-12-13(6-11)17-10(2)16-12/h4-6,9,20H,7-8H2,1-3H3,(H,16,17)/t9-,15+/m1/s1
• InChIKey: AYMGRYHEZSGGCM-PSLIRLAXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 12.199652
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4172966
• LogD (pH = 7.4): 0.69342583
• Log P: 0.69856125
• 摩尔折射率: 76.1945 cm^3
• 极化性: 30.17761 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.24
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 1