(3S,4R)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 685688
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)OC)c(cn(n1)C)Cl
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C18H23ClN4O2/c1-21(2)16-11-23(18(24)17-15(19)10-22(3)20-17)9-14(16)12-5-7-13(25-4)8-6-12/h5-8,10,14,16H,9,11H2,1-4H3/t14-,16+/m0/s1
• InChIKey: AJFBVICRLDRVRK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-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): -0.7661161
• LogD (pH = 7.4): 0.9847016
• Log P: 2.111296
• 摩尔折射率: 109.8263 cm^3
• 极化性: 37.63139 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.66
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4