(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(2-propoxybenzoyl)pyrrolidin-3-amine

• ChemBase编号: 834943
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)c2c(OCCC)cccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: CCCOc1ccccc1C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C23H30N2O3/c1-5-14-28-22-9-7-6-8-19(22)23(26)25-15-20(21(16-25)24(2)3)17-10-12-18(27-4)13-11-17/h6-13,20-21H,5,14-16H2,1-4H3/t20-,21+/m0/s1
• InChIKey: UETPGUOPOXWIAM-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(2-propoxybenzoyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(2-propoxybenzoyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(2-propoxybenzoyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5377588
• LogD (pH = 7.4): 2.2885702
• Log P: 3.4152
• 摩尔折射率: 112.2259 cm^3
• 极化性: 43.321682 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.63
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7