(3S,4R)-1-[2-(4-fluorophenoxy)ethanesulfonyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 590452
• 分子式: C17H27FN2O3S
• 平均质量: 358.4712832
• 单一同位素质量: 358.17264195
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCS(=O)(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H27FN2O3S/c1-13(2)16-11-20(12-17(16)19(3)4)24(21,22)10-9-23-15-7-5-14(18)6-8-15/h5-8,13,16-17H,9-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: JNAGIXGQVCOXCB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(4-fluorophenoxy)ethanesulfonyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[2-(4-fluorophenoxy)ethanesulfonyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-{[2-(4-fluorophenoxy)ethyl]sulfonyl}-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6702984
• LogD (pH = 7.4): 1.1024498
• Log P: 2.0288012
• 摩尔折射率: 92.9044 cm^3
• 极化性: 37.061604 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.53
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6