3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 706129
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)NCc1ccc(F)cc1)N(C)C)C1CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCN1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C19H28FN3O/c1-22(2)18-13-23(12-17(18)15-5-6-15)10-9-19(24)21-11-14-3-7-16(20)8-4-14/h3-4,7-8,15,17-18H,5-6,9-13H2,1-2H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: SUBFMRAQCPSAQJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.18239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1820872
• LogD (pH = 7.4): -0.8929869
• Log P: 1.9031059
• 摩尔折射率: 94.6695 cm^3
• 极化性: 36.719517 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.09
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7