(2R)-5-(carbamoylamino)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid

• ChemBase编号: 193397
• 分子式: C21H25N3O7
• 平均质量: 431.4391
• 单一同位素质量: 431.16925016
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@@H](C(=O)O)CCCNC(=O)N)cc3)CCCC2
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCCNC(=O)N)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C21H25N3O7/c22-21(29)23-9-3-6-16(19(26)27)24-18(25)11-30-12-7-8-14-13-4-1-2-5-15(13)20(28)31-17(14)10-12/h7-8,10,16H,1-6,9,11H2,(H,24,25)(H,26,27)(H3,22,23,29)/t16-/m1/s1
• InChIKey: SPDVCKVVLULAFV-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-5-(carbamoylamino)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid
• IUPAC传统名: (2R)-5-(carbamoylamino)-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid

登记号

• PubChem SID: 164249307
• PubChem CID: 1795983

理论计算性质

• Acid pKa: 3.321776
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.5658326
• LogD (pH = 7.4): -2.8250582
• Log P: 0.5963409
• 摩尔折射率: 108.2644 cm^3
• 极化性: 41.95489 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