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

• ChemBase编号: 789116
• 分子式: C16H28N2O4
• 平均质量: 312.40452
• 单一同位素质量: 312.20490739
• SMILES: N1(C(=O)C2CCOCC2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C16H28N2O4/c19-12-15-11-18(16(20)13-1-5-21-6-2-13)10-14(15)9-17-3-7-22-8-4-17/h13-15,19H,1-12H2/t14-,15-/m1/s1
• InChIKey: DLYBWXIEOXFLDQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(4-morpholinylmethyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.979362
• LogD (pH = 7.4): -1.519747
• Log P: -1.326185
• 摩尔折射率: 83.9553 cm^3
• 极化性: 32.790672 Å^3
• 极化表面积: 62.24 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: -1.55
• LOG S: -1.47
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4