(2S,4S)-4-(3-cyanobenzamido)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 507280
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1([C@H](C(=O)NCCC2=CCCCC2)C[C@H](NC(=O)c2cc(C#N)ccc2)C1)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCCC1=CCCCC1)C
• InChI: InChI=1S/C22H28N4O2/c1-26-15-19(25-21(27)18-9-5-8-17(12-18)14-23)13-20(26)22(28)24-11-10-16-6-3-2-4-7-16/h5-6,8-9,12,19-20H,2-4,7,10-11,13,15H2,1H3,(H,24,28)(H,25,27)/t19-,20-/m0/s1
• InChIKey: RVSVQTHLNRUCHC-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3-cyanobenzamido)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(3-cyanobenzamido)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(3-cyanobenzoyl)amino]-N-(2-cyclohex-1-en-1-ylethyl)-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.215175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91699547
• LogD (pH = 7.4): 1.9880269
• Log P: 2.0524964
• 摩尔折射率: 110.1622 cm^3
• 极化性: 41.80803 Å^3
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.92
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 6