(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-ethylcyclohexyl)amino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 783706
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NC1CCC(CC1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC1CCC(CC1)CC
• InChI: InChI=1S/C25H39N3O2/c1-3-18-8-10-21(11-9-18)27-22-16-24(25(29)26-12-13-30-2)28(17-22)23-14-19-6-4-5-7-20(19)15-23/h4-7,18,21-24,27H,3,8-17H2,1-2H3,(H,26,29)/t18?,21?,22-,24-/m0/s1
• InChIKey: QPLHUPYZBLPLGV-YRTXYGLRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-ethylcyclohexyl)amino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-ethylcyclohexyl)amino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-ethylcyclohexyl)amino]-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.629153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -9.5806096E-4
• LogD (pH = 7.4): 0.7606641
• Log P: 3.4773138
• 摩尔折射率: 121.3826 cm^3
• 极化性: 47.93685 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.34
• LOG S: -3.84
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6