N-[(3R,4S)-1-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 634347
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C[C@H](NC(=O)C2CCOCC2)[C@H](C1)CCC)Cc1ncc(nc1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)Cc1cnc(cn1)C
• InChI: InChI=1S/C19H30N4O2/c1-3-4-16-11-23(12-17-10-20-14(2)9-21-17)13-18(16)22-19(24)15-5-7-25-8-6-15/h9-10,15-16,18H,3-8,11-13H2,1-2H3,(H,22,24)/t16-,18-/m0/s1
• InChIKey: YLSXPQYALJPSAL-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-{(3R*,4S*)-1-[(5-methyl-2-pyrazinyl)methyl]-4-propyl-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.334975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8707468
• LogD (pH = 7.4): 0.3535516
• Log P: 0.45167112
• 摩尔折射率: 96.6855 cm^3
• 极化性: 38.052704 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.31
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6