3-[(dimethylamino)methyl]-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 515098
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1ccc(o1)Cn1cncc1)C
• InChI: InChI=1S/C16H22N4O3/c1-18(2)10-16(22)5-7-20(11-16)15(21)14-4-3-13(23-14)9-19-8-6-17-12-19/h3-4,6,8,12,22H,5,7,9-11H2,1-2H3
• InChIKey: VLCKKEQLUOESHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4405136
• LogD (pH = 7.4): -2.3780165
• Log P: -0.71832174
• 摩尔折射率: 86.4299 cm^3
• 极化性: 32.557575 Å^3
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.65
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 5