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

• ChemBase编号: 346591
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NC1Cc2c(C1)cccc2)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H31N3O2/c1-14(2)23-13-18(12-19(23)20(24)21-8-9-25-3)22-17-10-15-6-4-5-7-16(15)11-17/h4-7,14,17-19,22H,8-13H2,1-3H3,(H,21,24)/t18-,19+/m1/s1
• InChIKey: BVDVRDSWAFOOLJ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.638874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6638483
• LogD (pH = 7.4): -0.49965417
• Log P: 1.7198384
• 摩尔折射率: 100.3862 cm^3
• 极化性: 39.451416 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: 2.19
• LOG S: -1.86
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5