(2R)-N-(carbamoylmethyl)-2-{[(2S)-1-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetyl)pyrrolidin-2-yl]formamido}-4-methylpentanamide

• ChemBase编号: 181560
• 分子式: C33H38N4O9
• 平均质量: 634.67622
• 单一同位素质量: 634.26387882
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N1[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)CCC1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C33H38N4O9/c1-18(2)13-23(32(41)35-16-28(34)38)36-33(42)24-5-4-10-37(24)29(39)17-45-21-7-8-22-26(15-21)46-19(3)30(31(22)40)20-6-9-25-27(14-20)44-12-11-43-25/h6-9,14-15,18,23-24H,4-5,10-13,16-17H2,1-3H3,(H2,34,38)(H,35,41)(H,36,42)/t23-,24+/m1/s1
• InChIKey: AUWROYFDPQQGCR-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-(carbamoylmethyl)-2-{[(2S)-1-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetyl)pyrrolidin-2-yl]formamido}-4-methylpentanamide
• IUPAC传统名: (2R)-N-(carbamoylmethyl)-2-{[(2S)-1-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetyl)pyrrolidin-2-yl]formamido}-4-methylpentanamide

登记号

• PubChem SID: 164237470
• PubChem CID: 16395232

理论计算性质

• Acid pKa: 11.905597
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 0.9145974
• LogD (pH = 7.4): 0.91458553
• Log P: 0.9145975
• 摩尔折射率: 165.6477 cm^3
• 极化性: 63.93455 Å^3
• 极化表面积: 175.59 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds