(3S,4R)-1-[(8-chloroquinolin-2-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 460539
• 分子式: C19H26ClN3
• 平均质量: 331.88284
• 单一同位素质量: 331.18152553
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc2c(Cl)cccc2cc1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1ccc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C19H26ClN3/c1-13(2)16-11-23(12-18(16)22(3)4)10-15-9-8-14-6-5-7-17(20)19(14)21-15/h5-9,13,16,18H,10-12H2,1-4H3/t16-,18+/m0/s1
• InChIKey: YISLNKGODODKRX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(8-chloroquinolin-2-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(8-chloroquinolin-2-yl)methyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(8-chloro-2-quinolinyl)methyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46306035
• LogD (pH = 7.4): 1.6260682
• Log P: 3.9355714
• 摩尔折射率: 96.9563 cm^3
• 极化性: 39.61605 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: 2.94
• LOG S: -3.12
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4