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-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 203703
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCN2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCCN1CCOCC1
• InChI: InChI=1S/C27H29N5O4/c1-27-23-19(18-6-2-4-8-21(18)29-23)10-12-31(27)26(35)32(25(27)34)22-9-5-3-7-20(22)24(33)28-11-13-30-14-16-36-17-15-30/h2-9,29H,10-17H2,1H3,(H,28,33)/t27-/m0/s1
• InChIKey: UHJBDKHNIRCRPV-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 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-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 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-[2-(morpholin-4-yl)ethyl]benzamide

登记号

• PubChem SID: 164259613
• PubChem CID: 6571341

理论计算性质

• Acid pKa: 14.045342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3821157
• LogD (pH = 7.4): 1.9425466
• Log P: 1.9573975
• 摩尔折射率: 135.0306 cm^3
• 极化性: 52.48232 Å^3
• 极化表面积: 97.98 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

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