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

• ChemBase编号: 686446
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)Cc2ccncc2)C(C)C)(C#N)CCOCC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccncc1
• InChI: InChI=1S/C20H28N4O2/c1-15(2)17-12-24(11-16-3-7-22-8-4-16)13-18(17)23-19(25)20(14-21)5-9-26-10-6-20/h3-4,7-8,15,17-18H,5-6,9-13H2,1-2H3,(H,23,25)/t17-,18+/m1/s1
• InChIKey: LTUWZTGPOGKGKH-MSOLQXFVSA-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-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: 4-cyano-N-[(3R,4S)-4-isopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: 4-cyano-N-[(3R*,4S*)-4-isopropyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.0282664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3108891
• LogD (pH = 7.4): 0.043502126
• Log P: 0.19170387
• 摩尔折射率: 99.9182 cm^3
• 极化性: 38.864704 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.27
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5