(3R,4R)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 497252
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: N1(C(=O)NCc2ccc(F)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O3/c19-17-3-1-14(2-4-17)9-20-18(24)22-11-15(16(12-22)13-23)10-21-5-7-25-8-6-21/h1-4,15-16,23H,5-13H2,(H,20,24)/t15-,16-/m1/s1
• InChIKey: DSGIBDBYYQRVNE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-N-(4-fluorobenzyl)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.451739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6161697
• LogD (pH = 7.4): -0.17362145
• Log P: 0.010114811
• 摩尔折射率: 93.607 cm^3
• 极化性: 35.85753 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.96
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5