(2S)-N-(furan-2-ylmethyl)-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]propanamide

• ChemBase编号: 206364
• 分子式: C23H24N4O5
• 平均质量: 436.46046
• 单一同位素质量: 436.17466989
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1occc1)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)NCc1ccco1)C
• InChI: InChI=1S/C23H24N4O5/c1-13(20(28)24-12-15-5-4-10-32-15)27-21(29)23(2)19-16(8-9-26(23)22(27)30)17-11-14(31-3)6-7-18(17)25-19/h4-7,10-11,13,25H,8-9,12H2,1-3H3,(H,24,28)/t13-,23-/m0/s1
• InChIKey: LXKCZOWRFHAYSS-NPMABZOXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262274
• PubChem CID: 16401592

理论计算性质

• Acid pKa: 12.952886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.515508
• LogD (pH = 7.4): 1.515507
• Log P: 1.515508
• 摩尔折射率: 114.9484 cm^3
• 极化性: 45.109383 Å^3
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 5
• 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