2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 475259
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(c(nn(c1)C)C)CN1C[C@@H]([C@@H](NC(=O)CC2CCCC2)C1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1cn(nc1C)C)CC1CCCC1
• InChI: InChI=1S/C20H32N4O/c1-14-17(10-23(2)22-14)11-24-12-18(16-7-8-16)19(13-24)21-20(25)9-15-5-3-4-6-15/h10,15-16,18-19H,3-9,11-13H2,1-2H3,(H,21,25)/t18-,19+/m1/s1
• InChIKey: XMLYBESCXDOQGL-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7052145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6595332
• LogD (pH = 7.4): 1.1128962
• Log P: 2.048658
• 摩尔折射率: 110.9959 cm^3
• 极化性: 38.826286 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.37
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6