(3S,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 513446
• 分子式: C16H23ClF2N2
• 平均质量: 316.8170264
• 单一同位素质量: 316.15178287
• SMILES: c1(c(c(ccc1F)F)Cl)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1c(F)ccc(c1Cl)F
• InChI: InChI=1S/C16H23ClF2N2/c1-4-5-11-8-21(10-15(11)20(2)3)9-12-13(18)6-7-14(19)16(12)17/h6-7,11,15H,4-5,8-10H2,1-3H3/t11-,15-/m1/s1
• InChIKey: JFIKEXXVUSBFPR-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2-chloro-3,6-difluorobenzyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.70544267
• LogD (pH = 7.4): 1.8545675
• Log P: 4.1393986
• 摩尔折射率: 84.0424 cm^3
• 极化性: 32.303867 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.44
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5