2-methoxy-2-methyl-N-[(3R,4S)-1-[(3-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]propanamide

• ChemBase编号: 864881
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(Cc2nccnc2C)C[C@H](NC(=O)C(OC)(C)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C(OC)(C)C)Cc1nccnc1C
• InChI: InChI=1S/C18H30N4O2/c1-6-7-14-10-22(11-15-13(2)19-8-9-20-15)12-16(14)21-17(23)18(3,4)24-5/h8-9,14,16H,6-7,10-12H2,1-5H3,(H,21,23)/t14-,16-/m0/s1
• InChIKey: JPDFUFWHGWEMQW-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-methyl-N-[(3R,4S)-1-[(3-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]propanamide
• IUPAC传统名: 2-methoxy-2-methyl-N-[(3R,4S)-1-[(3-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]propanamide
• 别名: 2-methoxy-2-methyl-N-{(3R*,4S*)-1-[(3-methyl-2-pyrazinyl)methyl]-4-propyl-3-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.835565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5738117
• LogD (pH = 7.4): 0.7340878
• Log P: 0.85807395
• 摩尔折射率: 93.5954 cm^3
• 极化性: 36.93872 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.24
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7