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

• ChemBase编号: 558091
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1n[nH]c(c1)C(C)(C)C)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H32N4O/c1-21(2,3)20-11-16(22-23-20)12-25-13-18(19(14-25)24(4)5)15-7-9-17(26-6)10-8-15/h7-11,18-19H,12-14H2,1-6H3,(H,22,23)/t18-,19+/m0/s1
• InChIKey: LJIVFRCKJJNEJI-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13251254
• LogD (pH = 7.4): 1.390438
• Log P: 3.1876585
• 摩尔折射率: 107.8696 cm^3
• 极化性: 41.681328 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 2.67
• LOG S: -3.07
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6