1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 585855
• 分子式: C15H28N2O4
• 平均质量: 300.39382
• 单一同位素质量: 300.20490739
• SMILES: N1(C(=O)C(OC)(C)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)C(OC)(C)C
• InChI: InChI=1S/C15H28N2O4/c1-15(2,20-3)14(19)17-9-12(13(10-17)11-18)8-16-4-6-21-7-5-16/h12-13,18H,4-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: YOGRJZSMFOWGGP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one
• 别名: [(3R*,4R*)-1-(2-methoxy-2-methylpropanoyl)-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5729578
• LogD (pH = 7.4): -1.113344
• Log P: -0.91978216
• 摩尔折射率: 80.8652 cm^3
• 极化性: 31.674765 Å^3
• 极化表面积: 62.24 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: -1.17
• LOG S: -1.7
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5