[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 339074
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)cc(oc1C)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C21H34N2O4/c1-13(2)20-6-19(16(5)27-20)21(25)23-10-17(18(11-23)12-24)9-22-7-14(3)26-15(4)8-22/h6,13-15,17-18,24H,7-12H2,1-5H3/t14-,15+,17-,18-/m1/s1
• InChIKey: GUSMBYKANPMJGL-CYGHRXIMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-isopropyl-2-methylfuran-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-isopropyl-2-methyl-3-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): -0.8302134
• LogD (pH = 7.4): 0.87974817
• Log P: 1.3669971
• 摩尔折射率: 106.5211 cm^3
• 极化性: 40.74037 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: 1.58
• LOG S: -3.31
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5