5-(morpholin-4-ylmethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]furan-3-carboxamide

• ChemBase编号: 816985
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)N[C@@H]2[C@@H](N3CCCC3)COC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C18H27N3O4/c22-18(19-16-12-24-13-17(16)21-3-1-2-4-21)14-9-15(25-11-14)10-20-5-7-23-8-6-20/h9,11,16-17H,1-8,10,12-13H2,(H,19,22)/t16-,17-/m0/s1
• InChIKey: UOSRGDHQWIXYSC-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]furan-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.9814415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2695453
• LogD (pH = 7.4): -0.27531922
• Log P: 0.15618081
• 摩尔折射率: 94.0162 cm^3
• 极化性: 36.260475 Å^3
• 极化表面积: 67.18 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.12
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 5