(3R,4R)-1-(1H-imidazol-4-ylmethyl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 649749
• 分子式: C12H21N3O
• 平均质量: 223.31464
• 单一同位素质量: 223.16846231
• SMILES: [C@]1([C@@H](CN(C1)Cc1nc[nH]c1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)Cc1c[nH]cn1)C
• InChI: InChI=1S/C12H21N3O/c1-9(2)12(16)7-15(5-10(12)3)6-11-4-13-8-14-11/h4,8-10,16H,5-7H2,1-3H3,(H,13,14)/t10-,12-/m1/s1
• InChIKey: ZXVIURFFGXKZTM-ZYHUDNBSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.872555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9039621
• LogD (pH = 7.4): -0.27261814
• Log P: 0.78313977
• 摩尔折射率: 63.9424 cm^3
• 极化性: 25.129114 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 0.33
• LOG S: -0.1
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3