(3S,4R)-1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 588881
• 分子式: C18H29ClN2O2
• 平均质量: 340.88806
• 单一同位素质量: 340.19175586
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1cc(c(c(c1)OC)OC)Cl
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cc(Cl)c(c(c1)OC)OC
• InChI: InChI=1S/C18H29ClN2O2/c1-6-7-14-11-21(12-16(14)20(2)3)10-13-8-15(19)18(23-5)17(9-13)22-4/h8-9,14,16H,6-7,10-12H2,1-5H3/t14-,16-/m1/s1
• InChIKey: OJOJHZGDBPWQRT-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(3-chloro-4,5-dimethoxybenzyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.049444206
• LogD (pH = 7.4): 1.2388986
• Log P: 3.538652
• 摩尔折射率: 96.536 cm^3
• 极化性: 37.986507 Å^3
• 极化表面积: 24.94 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: 3.52
• LOG S: -3.68
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7