(2S,4R)-4-(3-cyanobenzamido)-N-[(1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 818869
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N[C@@H]1C[C@H](NC1)C(=O)NCC1(O)CCCCC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H26N4O3/c21-11-14-5-4-6-15(9-14)18(25)24-16-10-17(22-12-16)19(26)23-13-20(27)7-2-1-3-8-20/h4-6,9,16-17,22,27H,1-3,7-8,10,12-13H2,(H,23,26)(H,24,25)/t16-,17+/m1/s1
• InChIKey: VVKDKIHMRXPFAU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3-cyanobenzamido)-N-[(1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3-cyanobenzamido)-N-[(1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(3-cyanobenzoyl)amino]-N-[(1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.90342
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.4020686
• LogD (pH = 7.4): -0.91720176
• Log P: 0.6270671
• 摩尔折射率: 100.7906 cm^3
• 极化性: 39.00781 Å^3
• 极化表面积: 114.25 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: 4
• Log P: 1.36
• LOG S: -3.33
• 极化表面积: 114.25 Å^2
• 可自由旋转的化学键: 5