(2S,4R)-4-[(adamantan-2-yl)amino]-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 853276
• 分子式: C28H41N3O3
• 平均质量: 467.64344
• 单一同位素质量: 467.31479219
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NC1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C28H41N3O3/c1-17(2)14-31-15-23(30-27-21-8-19-7-20(10-21)11-22(27)9-19)13-24(31)28(32)29-6-5-18-3-4-25-26(12-18)34-16-33-25/h3-4,12,17,19-24,27,30H,5-11,13-16H2,1-2H3,(H,29,32)/t19?,20?,21?,22?,23-,24+,27?/m1/s1
• InChIKey: BMILPVGFEJOBOU-SKVAGBEKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(adamantan-2-yl)amino]-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(adamantan-2-ylamino)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(2-adamantylamino)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-isobutyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.396013
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3489126
• LogD (pH = 7.4): 1.031349
• Log P: 3.9371145
• 摩尔折射率: 132.1568 cm^3
• 极化性: 52.810223 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 4.93
• LOG S: -3.87
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7