[(3R,4R)-1-[3-(5-methylfuran-2-yl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 858716
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C22H28N2O4/c1-16-5-6-21(28-16)17-3-2-4-18(11-17)22(26)24-13-19(20(14-24)15-25)12-23-7-9-27-10-8-23/h2-6,11,19-20,25H,7-10,12-15H2,1H3/t19-,20-/m1/s1
• InChIKey: DCXVOAXNSNYEAW-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[3-(5-methylfuran-2-yl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[3-(5-methylfuran-2-yl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[3-(5-methyl-2-furyl)benzoyl]-4-(morpholin-4-ylmethyl)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): -0.6115343
• LogD (pH = 7.4): 0.8305431
• Log P: 1.014017
• 摩尔折射率: 108.5519 cm^3
• 极化性: 42.53357 Å^3
• 极化表面积: 66.15 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: 0.53
• LOG S: -2.46
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5