(3S,4R)-1-(8-chloro-2-methylquinoline-4-carbonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 337229
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(Cl)ccc3)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: Cc1cc(C(=O)N2C[C@H]([C@@H](C2)C(C)C)N(C)C)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H26ClN3O/c1-12(2)16-10-24(11-18(16)23(4)5)20(25)15-9-13(3)22-19-14(15)7-6-8-17(19)21/h6-9,12,16,18H,10-11H2,1-5H3/t16-,18+/m0/s1
• InChIKey: BCYKSLZEDBKPKV-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(8-chloro-2-methylquinoline-4-carbonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(8-chloro-2-methylquinoline-4-carbonyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(8-chloro-2-methyl-4-quinolinyl)carbonyl]-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): 0.10837075
• LogD (pH = 7.4): 1.66891
• Log P: 3.3420653
• 摩尔折射率: 102.3991 cm^3
• 极化性: 40.807663 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3