(2S,4S)-4-(cyclooctylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 431773
• 分子式: C28H38N4O
• 平均质量: 446.62752
• 单一同位素质量: 446.30456186
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NC1CCCCCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC1CCCCCCC1)NCc1cccnc1
• InChI: InChI=1S/C28H38N4O/c33-28(30-19-21-9-8-14-29-18-21)27-17-25(31-24-12-4-2-1-3-5-13-24)20-32(27)26-15-22-10-6-7-11-23(22)16-26/h6-11,14,18,24-27,31H,1-5,12-13,15-17,19-20H2,(H,30,33)/t25-,27-/m0/s1
• InChIKey: RKUBKMVIPFVRKB-BDYUSTAISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(cyclooctylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(cyclooctylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-(cyclooctylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.380721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65096426
• LogD (pH = 7.4): 1.4152632
• Log P: 4.1886396
• 摩尔折射率: 132.8472 cm^3
• 极化性: 52.271084 Å^3
• 极化表面积: 57.26 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: 4.5
• LOG S: -4.33
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6