N-[(3S,4R)-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 451243
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nc(cc1C)C)c1c(CN2C[C@H]([C@H](NC(=O)C)C2)C(C)C)cccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)19-12-24(13-20(19)22-17(5)26)11-18-8-6-7-9-21(18)25-16(4)10-15(3)23-25/h6-10,14,19-20H,11-13H2,1-5H3,(H,22,26)/t19-,20+/m0/s1
• InChIKey: OSXWDJKSXKPQLC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-isopropylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.735652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67434716
• LogD (pH = 7.4): 0.9329652
• Log P: 2.5123687
• 摩尔折射率: 106.2298 cm^3
• 极化性: 41.364517 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.2
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5