[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 660315
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(nc[nH]1)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C15H26N4O3/c1-11-14(17-10-16-11)15(21)19-7-12(13(8-19)9-20)6-18(2)4-5-22-3/h10,12-13,20H,4-9H2,1-3H3,(H,16,17)/t12-,13-/m1/s1
• InChIKey: QOOGIFHUAJWMED-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(5-methyl-3H-imidazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 10.927506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.088147
• LogD (pH = 7.4): -3.3374033
• Log P: -1.8685074
• 摩尔折射率: 85.2679 cm^3
• 极化性: 32.314568 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.41
• LOG S: -0.72
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7