(2R)-5-(carbamoylamino)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

• ChemBase编号: 196823
• 分子式: C21H25N3O7
• 平均质量: 431.4391
• 单一同位素质量: 431.16925016
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N)CCC3
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCCNC(=O)N)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H25N3O7/c1-11-16(8-7-13-12-4-2-5-14(12)20(28)31-18(11)13)30-10-17(25)24-15(19(26)27)6-3-9-23-21(22)29/h7-8,15H,2-6,9-10H2,1H3,(H,24,25)(H,26,27)(H3,22,23,29)/t15-/m1/s1
• InChIKey: LXTPCZLWHLPCAR-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-5-(carbamoylamino)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid
• IUPAC传统名: (2R)-5-(carbamoylamino)-2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

登记号

• PubChem SID: 164252733
• PubChem CID: 1749701

理论计算性质

• Acid pKa: 3.4305005
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.393189
• LogD (pH = 7.4): -2.72981
• Log P: 0.6651936
• 摩尔折射率: 108.7046 cm^3
• 极化性: 41.88408 Å^3
• 极化表面积: 157.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds