N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 744361
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(c([nH]nc1C)C)CC(=O)N[C@@H]1[C@H](CN(C1)CC(=O)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1c(C)n[nH]c1C)CC(=O)N
• InChI: InChI=1S/C16H27N5O2/c1-4-5-12-7-21(9-15(17)22)8-14(12)18-16(23)6-13-10(2)19-20-11(13)3/h12,14H,4-9H2,1-3H3,(H2,17,22)(H,18,23)(H,19,20)/t12-,14-/m0/s1
• InChIKey: GWBGCDKMKKPWAE-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-propyl-3-pyrrolidinyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.920159
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9389415
• LogD (pH = 7.4): -0.5072422
• Log P: -0.330809
• 摩尔折射率: 89.624 cm^3
• 极化性: 34.151886 Å^3
• 极化表面积: 104.11 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: 3
• Log P: 0.18
• LOG S: -3.01
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 7