5-(morpholin-4-ylmethyl)-N-[(3R)-pyrrolidin-3-yl]furan-3-carboxamide

• ChemBase编号: 463249
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(C(=O)N[C@@H]2CCNC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N[C@H]1CNCC1
• InChI: InChI=1S/C14H21N3O3/c18-14(16-12-1-2-15-8-12)11-7-13(20-10-11)9-17-3-5-19-6-4-17/h7,10,12,15H,1-6,8-9H2,(H,16,18)/t12-/m1/s1
• InChIKey: YXPYJNQWXUYMOY-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[(3R)-pyrrolidin-3-yl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[(3R)-pyrrolidin-3-yl]furan-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-[(3R)-pyrrolidin-3-yl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.018179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.14932
• LogD (pH = 7.4): -3.4032278
• Log P: -0.5854964
• 摩尔折射率: 75.3322 cm^3
• 极化性: 28.921282 Å^3
• 极化表面积: 66.74 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: 2
• Log P: -1.0
• LOG S: -1.69
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 4