3-[(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-[3-(morpholin-4-yl)propyl]benzamide

• ChemBase编号: 203492
• 分子式: C28H31N5O4
• 平均质量: 501.57684
• 单一同位素质量: 501.2376045
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCCN3CCOCC3)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C(c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCCCN1CCOCC1
• InChI: InChI=1S/C28H31N5O4/c1-28-24-22(21-8-2-3-9-23(21)30-24)10-13-32(28)27(36)33(26(28)35)20-7-4-6-19(18-20)25(34)29-11-5-12-31-14-16-37-17-15-31/h2-4,6-9,18,30H,5,10-17H2,1H3,(H,29,34)/t28-/m0/s1
• InChIKey: GCBDGRYHGSMTIE-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(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-[3-(morpholin-4-yl)propyl]benzamide
• IUPAC传统名: 3-[(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-[3-(morpholin-4-yl)propyl]benzamide

登记号

• PubChem SID: 164259402
• PubChem CID: 6571229

理论计算性质

• Acid pKa: 14.394994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53613
• LogD (pH = 7.4): 1.8799815
• Log P: 2.017357
• 摩尔折射率: 139.896 cm^3
• 极化性: 54.320274 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds