(3S,4R)-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 563682
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: N1(C(=O)C2(c3ccc(cc3)F)CCOCC2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O2/c1-4-5-16-14-24(15-19(16)23(2)3)20(25)21(10-12-26-13-11-21)17-6-8-18(22)9-7-17/h6-9,16,19H,4-5,10-15H2,1-3H3/t16-,19-/m1/s1
• InChIKey: NWTQANRTUDWYFD-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22073299
• LogD (pH = 7.4): 1.3471851
• Log P: 3.005897
• 摩尔折射率: 102.0265 cm^3
• 极化性: 39.572063 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: 2.95
• LOG S: -4.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5