1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one

• ChemBase编号: 739766
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C1CC1)C(=O)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C18H25FN2O/c1-20(2)17-12-21(11-16(17)14-7-8-14)18(22)9-6-13-4-3-5-15(19)10-13/h3-5,10,14,16-17H,6-9,11-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: MJFWKAZMVZYIJA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.68072516
• LogD (pH = 7.4): 0.87987334
• Log P: 2.552706
• 摩尔折射率: 86.1481 cm^3
• 极化性: 33.353485 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.56
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5