4-cyano-N-[(3R,4S)-4-(propan-2-yl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 825756
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2(C#N)CCOCC2)C1)C(C)C)c1nccnc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CCOCC1)C#N)c1nccnc1)C
• InChI: InChI=1S/C18H25N5O2/c1-13(2)14-10-23(16-9-20-5-6-21-16)11-15(14)22-17(24)18(12-19)3-7-25-8-4-18/h5-6,9,13-15H,3-4,7-8,10-11H2,1-2H3,(H,22,24)/t14-,15+/m1/s1
• InChIKey: NYIAKQQEVGBVJH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[(3R,4S)-4-(propan-2-yl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: 4-cyano-N-[(3R,4S)-4-isopropyl-1-(pyrazin-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: 4-cyano-N-[(3R*,4S*)-4-isopropyl-1-(2-pyrazinyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.450718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.64788765
• LogD (pH = 7.4): 0.6446318
• Log P: 0.6480399
• 摩尔折射率: 93.9607 cm^3
• 极化性: 35.775784 Å^3
• 极化表面积: 91.14 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.83
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4