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

• ChemBase编号: 328765
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C(=O)c2occc2)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1ccco1
• InChI: InChI=1S/C17H26N2O4/c1-12-6-18(7-13(2)23-12)8-14-9-19(10-15(14)11-20)17(21)16-4-3-5-22-16/h3-5,12-15,20H,6-11H2,1-2H3/t12-,13+,14-,15-/m1/s1
• InChIKey: UOCCXWVCWBHQAZ-LXTVHRRPSA-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-(furan-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(furan-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(2-furoyl)-3-pyrrolidinyl]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): -2.149613
• LogD (pH = 7.4): -0.4538978
• Log P: 3.8035767E-4
• 摩尔折射率: 87.1036 cm^3
• 极化性: 33.551636 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.83
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4