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

• ChemBase编号: 852353
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C21H26N2O5/c24-15-17-14-23(13-16(17)12-22-8-10-26-11-9-22)21(25)19-6-7-20(28-19)27-18-4-2-1-3-5-18/h1-7,16-17,24H,8-15H2/t16-,17-/m1/s1
• InChIKey: FGARYLSCIICYKE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(5-phenoxyfuran-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(5-phenoxyfuran-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-(5-phenoxy-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): -0.7924938
• LogD (pH = 7.4): 0.5990277
• Log P: 0.7568085
• 摩尔折射率: 103.7601 cm^3
• 极化性: 40.192024 Å^3
• 极化表面积: 75.38 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.1
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 6