N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 490906
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: n1n(c(c(c1C)CCC(=O)NC[C@@H]1[C@@H](N([C@@H](C1)CO)C)c1c(F)cccc1)C)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H31FN4O2/c1-14-18(15(2)27(4)25-14)9-10-21(29)24-12-16-11-17(13-28)26(3)22(16)19-7-5-6-8-20(19)23/h5-8,16-17,22,28H,9-13H2,1-4H3,(H,24,29)/t16-,17+,22-/m1/s1
• InChIKey: MJBHWKSQEXNCRY-HYFFOGBASA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[(2R*,3R*,5S*)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.827108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.89193326
• LogD (pH = 7.4): 0.87827283
• Log P: 1.6120899
• 摩尔折射率: 123.3611 cm^3
• 极化性: 42.721416 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.6
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7