(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamido]propanoic acid

• ChemBase编号: 210275
• 分子式: C22H25N5O7
• 平均质量: 471.4632
• 单一同位素质量: 471.17539817
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)C
• InChI: InChI=1S/C22H25N5O7/c1-10(18(29)25-15(19(30)31)9-16(23)28)27-20(32)22(2)17-12(6-7-26(22)21(27)33)13-8-11(34-3)4-5-14(13)24-17/h4-5,8,10,15,24H,6-7,9H2,1-3H3,(H2,23,28)(H,25,29)(H,30,31)/t10-,15-,22-/m0/s1
• InChIKey: HMPXPOHRBJAGJQ-FUOTYCJSSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-carbamoyl-2-[(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamido]propanoic acid
• IUPAC传统名: (2S)-3-carbamoyl-2-[(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamido]propanoic acid

登记号

• PubChem SID: 164266185
• PubChem CID: 16403213

理论计算性质

• Acid pKa: 3.4090414
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.750145
• LogD (pH = 7.4): -4.071832
• Log P: -0.67121863
• 摩尔折射率: 116.381 cm^3
• 极化性: 46.007828 Å^3
• 极化表面积: 175.13 Å^2
• 可自由旋转的化学键: 7
• 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