(3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 832250
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)NCc2c(F)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C19H28FN3O2/c20-18-7-3-2-6-15(18)10-21-19(25)23-12-16(17(13-23)14-24)11-22-8-4-1-5-9-22/h2-3,6-7,16-17,24H,1,4-5,8-14H2,(H,21,25)/t16-,17-/m1/s1
• InChIKey: ZWPDUSLYXMDBFQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-N-(2-fluorobenzyl)-3-(hydroxymethyl)-4-(1-piperidinylmethyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.570181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.24414
• LogD (pH = 7.4): -0.81157625
• Log P: 1.0789814
• 摩尔折射率: 96.6745 cm^3
• 极化性: 36.969933 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.05
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5