N-[(3R,4S)-4-cyclopropyl-1-(5,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 457841
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(c2nc(c(nc2)C)C)C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1cnc(c(n1)C)C
• InChI: InChI=1S/C19H28N4O2/c1-12-13(2)21-18(9-20-12)23-10-16(14-3-4-14)17(11-23)22-19(24)15-5-7-25-8-6-15/h9,14-17H,3-8,10-11H2,1-2H3,(H,22,24)/t16-,17+/m1/s1
• InChIKey: WICSGDJIEITISG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(5,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(5,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(5,6-dimethyl-2-pyrazinyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3142805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6408904
• LogD (pH = 7.4): 0.6413922
• Log P: 0.64139855
• 摩尔折射率: 96.144 cm^3
• 极化性: 36.874916 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.31
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4