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

• ChemBase编号: 847719
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(c2nc(ncc2)C)C[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)c1ccnc(n1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-21-7-4-17(22-13)24-10-15(14-2-3-14)16(11-24)23-18(25)19(12-20)5-8-26-9-6-19/h4,7,14-16H,2-3,5-6,8-11H2,1H3,(H,23,25)/t15-,16+/m1/s1
• InChIKey: HWOGTFLBTIGMAL-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.44282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38847107
• LogD (pH = 7.4): 1.1861857
• Log P: 1.223264
• 摩尔折射率: 97.761 cm^3
• 极化性: 36.816277 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: 0.53
• LOG S: -2.51
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4