[(3R,4R)-1-(4-methyl-1H-imidazole-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 771932
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(nc[nH]1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C15H24N4O3/c1-11-14(17-10-16-11)15(21)19-7-12(13(8-19)9-20)6-18-2-4-22-5-3-18/h10,12-13,20H,2-9H2,1H3,(H,16,17)/t12-,13-/m1/s1
• InChIKey: FCMYNVWVHPRMLL-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-methyl-1H-imidazole-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-methyl-3H-imidazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 10.9231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7517881
• LogD (pH = 7.4): -2.1635349
• Log P: -1.9601151
• 摩尔折射率: 83.2989 cm^3
• 极化性: 31.598427 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.98
• LOG S: -1.07
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4