(2R)-1-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 222588
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)N1[C@@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C23H28N2O5/c1-13-15(6-7-20(26)25-10-4-5-17(25)21(24)27)22(28)29-19-12-18-14(11-16(13)19)8-9-23(2,3)30-18/h11-12,17H,4-10H2,1-3H3,(H2,24,27)/t17-/m1/s1
• InChIKey: OATZIYLTADNYQA-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-(3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanoyl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164278498
• PubChem CID: 39378272

理论计算性质

• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.528321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0003414
• LogD (pH = 7.4): 2.000342
• Log P: 2.000342
• 摩尔折射率: 111.2946 cm^3
• 极化性: 43.067898 Å^3

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds