2-(3-chloro-4-fluorophenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 665111
• 分子式: C17H24ClFN2O2
• 平均质量: 342.8360632
• 单一同位素质量: 342.15103392
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)C(=O)COc1cc(c(cc1)F)Cl
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)COc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C17H24ClFN2O2/c1-11(2)13-8-21(9-16(13)20(3)4)17(22)10-23-12-5-6-15(19)14(18)7-12/h5-7,11,13,16H,8-10H2,1-4H3/t13-,16+/m0/s1
• InChIKey: JGFHJADLLASYRL-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-fluorophenoxy)-1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(3-chloro-4-fluorophenoxy)acetyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 16.56894
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37531516
• LogD (pH = 7.4): 1.1848933
• Log P: 2.8584716
• 摩尔折射率: 89.3943 cm^3
• 极化性: 34.86159 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.16
• LOG S: -4.4
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5