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

• ChemBase编号: 323165
• 分子式: C15H26N2S
• 平均质量: 266.44534
• 单一同位素质量: 266.18166984
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)Cc1c(ccs1)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1sccc1C)C
• InChI: InChI=1S/C15H26N2S/c1-11(2)13-8-17(9-14(13)16(4)5)10-15-12(3)6-7-18-15/h6-7,11,13-14H,8-10H2,1-5H3/t13-,14+/m0/s1
• InChIKey: JFTVEPAYRQIBGE-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.60518646
• LogD (pH = 7.4): 0.61788774
• Log P: 3.518703
• 摩尔折射率: 80.6835 cm^3
• 极化性: 31.486332 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.66
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4