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

• ChemBase编号: 381884
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C21H33N3O3/c25-16-18-14-24(13-17(18)12-22-8-2-1-3-9-22)21(26)20-7-6-19(27-20)15-23-10-4-5-11-23/h6-7,17-18,25H,1-5,8-16H2/t17-,18-/m1/s1
• InChIKey: JYVYXYKEYQWMFD-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.154485
• LogD (pH = 7.4): -1.9210299
• Log P: 0.50329226
• 摩尔折射率: 107.2947 cm^3
• 极化性: 40.987236 Å^3
• 极化表面积: 60.16 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: 0.6
• LOG S: -2.45
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 6