4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 585973
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(nc(on1)CC)N1C[C@@H]([C@@H](NC(=O)C2(C#N)CCOCC2)C1)C1CC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1noc(n1)CC
• InChI: InChI=1S/C18H25N5O3/c1-2-15-21-17(22-26-15)23-9-13(12-3-4-12)14(10-23)20-16(24)18(11-19)5-7-25-8-6-18/h12-14H,2-10H2,1H3,(H,20,24)/t13-,14+/m1/s1
• InChIKey: PMXDUTYROQLIMQ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.230422
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2055408
• LogD (pH = 7.4): 1.1999744
• Log P: 1.2056136
• 摩尔折射率: 95.7885 cm^3
• 极化性: 35.619953 Å^3
• 极化表面积: 104.28 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: 6
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.76
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 5