(3S,4R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 725429
• 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)C(C)C)Cc1c(cc(c(c1)OC)OC)Cl
• Canonical SMILES: COc1cc(Cl)c(cc1OC)CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C18H29ClN2O2/c1-12(2)14-10-21(11-16(14)20(3)4)9-13-7-17(22-5)18(23-6)8-15(13)19/h7-8,12,14,16H,9-11H2,1-6H3/t14-,16+/m0/s1
• InChIKey: JBHLKWRDTQPIFW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2-chloro-4,5-dimethoxybenzyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12899417
• LogD (pH = 7.4): 1.0615667
• Log P: 3.3811023
• 摩尔折射率: 96.4836 cm^3
• 极化性: 37.963783 Å^3
• 极化表面积: 24.94 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: 3.48
• LOG S: -3.65
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6