(3S,4R)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 762957
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: N1(C(=O)NCc2cc(F)ccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H26FN3O/c1-12(2)15-10-21(11-16(15)20(3)4)17(22)19-9-13-6-5-7-14(18)8-13/h5-8,12,15-16H,9-11H2,1-4H3,(H,19,22)/t15-,16+/m0/s1
• InChIKey: YZPIEQMLCZGTDA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-4-isopropylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(dimethylamino)-N-(3-fluorobenzyl)-4-isopropylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.725235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8807433
• LogD (pH = 7.4): 0.6804684
• Log P: 2.352127
• 摩尔折射率: 86.8134 cm^3
• 极化性: 33.378616 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.42
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4