(2S)-2-[(2S)-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]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 203172
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCC1OCCC1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NCC1CCCO1
• InChI: InChI=1S/C22H26N4O4/c1-13(19(27)23-12-14-6-5-11-30-14)26-20(28)22(2)18-16(9-10-25(22)21(26)29)15-7-3-4-8-17(15)24-18/h3-4,7-8,13-14,24H,5-6,9-12H2,1-2H3,(H,23,27)/t13-,14?,22-/m0/s1
• InChIKey: UTZJMFNIKVHUDP-AOBKNLFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-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]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: (2S)-2-[(2S)-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]-N-(oxolan-2-ylmethyl)propanamide

登记号

• PubChem SID: 164259082
• PubChem CID: 16400577

理论计算性质

• Acid pKa: 14.785174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3070486
• LogD (pH = 7.4): 1.3070486
• Log P: 1.3070486
• 摩尔折射率: 109.7364 cm^3
• 极化性: 43.44946 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4
• 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