[(3R,4R)-4-(azepan-1-ylmethyl)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 590269
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C21H30N4O3/c26-15-18-13-25(12-17(18)11-23-8-3-1-2-4-9-23)21(27)20-6-5-19(28-20)14-24-10-7-22-16-24/h5-7,10,16-18,26H,1-4,8-9,11-15H2/t17-,18-/m1/s1
• InChIKey: VNOXIIOBLHMFDT-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5175304
• LogD (pH = 7.4): -1.9054766
• Log P: 0.43034583
• 摩尔折射率: 108.2761 cm^3
• 极化性: 41.01154 Å^3
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.38
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 6