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

• ChemBase编号: 708256
• 分子式: C16H27N3
• 平均质量: 261.40568
• 单一同位素质量: 261.22049788
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc(ccc1)C)N(C)C)C(C)C
• Canonical SMILES: Cc1cccc(n1)CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C16H27N3/c1-12(2)15-10-19(11-16(15)18(4)5)9-14-8-6-7-13(3)17-14/h6-8,12,15-16H,9-11H2,1-5H3/t15-,16+/m0/s1
• InChIKey: VEEWWVKVLNRJQH-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5404427
• LogD (pH = 7.4): -0.25042194
• Log P: 2.08757
• 摩尔折射率: 80.6648 cm^3
• 极化性: 31.969635 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -0.33
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4