(3S,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 462907
• 分子式: C20H29ClN4O
• 平均质量: 376.92346
• 单一同位素质量: 376.20298925
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]([C@@H](C1)c1ccc(cc1)OC)N(C)C)Cl)C
• InChI: InChI=1S/C20H29ClN4O/c1-6-18-17(20(21)24(4)22-18)12-25-11-16(19(13-25)23(2)3)14-7-9-15(26-5)10-8-14/h7-10,16,19H,6,11-13H2,1-5H3/t16-,19+/m0/s1
• InChIKey: XMWWTSHFINAEEU-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4616154
• LogD (pH = 7.4): 1.0721893
• Log P: 2.9157667
• 摩尔折射率: 119.0887 cm^3
• 极化性: 41.645782 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.26
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6