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

• ChemBase编号: 733391
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NC1CCCCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC1CCCCCC1
• InChI: InChI=1S/C24H37N3O2/c1-29-13-12-25-24(28)23-16-21(26-20-10-4-2-3-5-11-20)17-27(23)22-14-18-8-6-7-9-19(18)15-22/h6-9,20-23,26H,2-5,10-17H2,1H3,(H,25,28)/t21-,23-/m0/s1
• InChIKey: ZTMMDXGKNNVRHJ-GMAHTHKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.749583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2951053
• LogD (pH = 7.4): 0.4177352
• Log P: 3.1902945
• 摩尔折射率: 116.834 cm^3
• 极化性: 46.09311 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.85
• LOG S: -3.38
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6