(3S,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 452779
• 分子式: C17H26F2N2O
• 平均质量: 312.3979464
• 单一同位素质量: 312.2013199
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: COc1ccc(c(c1CN1C[C@H]([C@@H](C1)C(C)C)N(C)C)F)F
• InChI: InChI=1S/C17H26F2N2O/c1-11(2)12-8-21(10-15(12)20(3)4)9-13-16(22-5)7-6-14(18)17(13)19/h6-7,11-12,15H,8-10H2,1-5H3/t12-,15+/m0/s1
• InChIKey: PGEBIZIFJYDUEB-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2,3-difluoro-6-methoxybenzyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23671752
• LogD (pH = 7.4): 0.9144325
• Log P: 3.2201328
• 摩尔折射率: 85.6484 cm^3
• 极化性: 32.900833 Å^3
• 极化表面积: 15.71 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: 2.88
• LOG S: -2.93
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5