(2S,4R)-4-(cycloheptylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 408975
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1CCCCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC1CCCCCC1
• InChI: InChI=1S/C22H33N3O/c1-23-22(26)21-14-19(24-18-10-4-2-3-5-11-18)15-25(21)20-12-16-8-6-7-9-17(16)13-20/h6-9,18-21,24H,2-5,10-15H2,1H3,(H,23,26)/t19-,21+/m1/s1
• InChIKey: YXIBIUSCQWDUPJ-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(cycloheptylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(cycloheptylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(cycloheptylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 16.023863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3153078
• LogD (pH = 7.4): 0.4628216
• Log P: 3.23727
• 摩尔折射率: 105.7905 cm^3
• 极化性: 41.727715 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -2.9
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4