(2S,4R)-4-cyclohexaneamido-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 463547
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)[C@H]1NC[C@H](NC(=O)C2CCCCC2)C1)C
• Canonical SMILES: O=C(C1CCCCC1)N[C@H]1CN[C@@H](C1)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C23H32N4O2/c1-15-18-10-6-7-11-19(18)26-21(15)14-27(2)23(29)20-12-17(13-24-20)25-22(28)16-8-4-3-5-9-16/h6-7,10-11,16-17,20,24,26H,3-5,8-9,12-14H2,1-2H3,(H,25,28)/t17-,20+/m1/s1
• InChIKey: UFTJABVMKGBLFX-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclohexaneamido-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclohexaneamido-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(cyclohexylcarbonyl)amino]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.721231
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5612908
• LogD (pH = 7.4): 0.90876365
• Log P: 2.4776952
• 摩尔折射率: 113.9191 cm^3
• 极化性: 45.566917 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 2.64
• LOG S: -4.35
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5