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

• ChemBase编号: 602967
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(nc(c(c1C)CC)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)Cn1nc(c(c1C)CC)C)CC(=O)N
• InChI: InChI=1S/C18H31N5O2/c1-5-7-14-8-22(10-17(19)24)9-16(14)20-18(25)11-23-13(4)15(6-2)12(3)21-23/h14,16H,5-11H2,1-4H3,(H2,19,24)(H,20,25)/t14-,16-/m0/s1
• InChIKey: PZPIUTABEMCAIG-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.251864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96778435
• LogD (pH = 7.4): 0.43091625
• Log P: 0.59109217
• 摩尔折射率: 109.2592 cm^3
• 极化性: 37.75032 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.09
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 8