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

• ChemBase编号: 369230
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)c2ccc(c3c(OC)cccc3)cc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: COc1ccccc1c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C23H30N2O2/c1-16(2)20-14-25(15-21(20)24(3)4)23(26)18-12-10-17(11-13-18)19-8-6-7-9-22(19)27-5/h6-13,16,20-21H,14-15H2,1-5H3/t20-,21+/m0/s1
• InChIKey: QHFNSHAMXKFPIB-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(2-methoxyphenyl)benzoyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-1-[4-(2-methoxyphenyl)benzoyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-1-[(2'-methoxy-4-biphenylyl)carbonyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7049655
• LogD (pH = 7.4): 2.2653959
• Log P: 3.93855
• 摩尔折射率: 110.6809 cm^3
• 极化性: 44.050743 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: 2.77
• LOG S: -4.24
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5