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

• ChemBase编号: 471312
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2(C#N)CCOCC2)C1)C(C)C)c1ccncc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CCOCC1)C#N)c1ccncc1)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)16-11-23(15-3-7-21-8-4-15)12-17(16)22-18(24)19(13-20)5-9-25-10-6-19/h3-4,7-8,14,16-17H,5-6,9-12H2,1-2H3,(H,22,24)/t16-,17+/m1/s1
• InChIKey: AZWQGLCRBPVDSP-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.769846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28823528
• LogD (pH = 7.4): 0.43052948
• Log P: 1.0134133
• 摩尔折射率: 95.8041 cm^3
• 极化性: 36.644012 Å^3
• 极化表面积: 78.25 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: 1.52
• LOG S: -3.26
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4