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

• ChemBase编号: 723198
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2(C#N)CCOCC2)C1)C(C)C)c1cc(ncc1)C
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ccnc(c1)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)17-11-24(16-4-7-22-15(3)10-16)12-18(17)23-19(25)20(13-21)5-8-26-9-6-20/h4,7,10,14,17-18H,5-6,8-9,11-12H2,1-3H3,(H,23,25)/t17-,18+/m1/s1
• InChIKey: PKJCTVAAQHKFNV-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9118185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04533665
• LogD (pH = 7.4): 0.14698194
• Log P: 0.988265
• 摩尔折射率: 100.3956 cm^3
• 极化性: 38.406742 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: 1.98
• LOG S: -3.75
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4