N-[3-(dimethylamino)propyl]-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]benzamide

• ChemBase编号: 202609
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCCN(C)C)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CN(CCCNC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C26H29N5O3/c1-26-22-20(19-10-4-5-11-21(19)28-22)12-15-30(26)25(34)31(24(26)33)18-9-6-8-17(16-18)23(32)27-13-7-14-29(2)3/h4-6,8-11,16,28H,7,12-15H2,1-3H3,(H,27,32)/t26-/m0/s1
• InChIKey: RSYSPDSNECNEGS-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-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]benzamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-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]benzamide

登记号

• PubChem SID: 164258519
• PubChem CID: 6570607

理论计算性质

• Acid pKa: 14.394997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0879923
• LogD (pH = 7.4): 0.34321165
• Log P: 2.2358577
• 摩尔折射率: 130.8215 cm^3
• 极化性: 50.671467 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds