(2S,4S)-4-[(adamantan-2-yl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 653116
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: N1([C@H](C(=O)NC)C[C@H](NC2C3CC4CC2CC(C3)C4)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H35N3O/c1-26-25(29)23-13-21(14-28(23)22-11-17-4-2-3-5-18(17)12-22)27-24-19-7-15-6-16(9-19)10-20(24)8-15/h2-5,15-16,19-24,27H,6-14H2,1H3,(H,26,29)/t15?,16?,19?,20?,21-,23-,24?/m0/s1
• InChIKey: DRDCAZBCYKNDES-LIKWVBFBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(adamantan-2-yl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(adamantan-2-ylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(2-adamantylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.846874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.32485354
• LogD (pH = 7.4): 0.26631725
• Log P: 3.1692333
• 摩尔折射率: 115.6255 cm^3
• 极化性: 45.792774 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: 3.62
• LOG S: -3.41
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4