N-cyclopentyl-4-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase编号: 211693
• 分子式: C34H34N4O3
• 平均质量: 546.65876
• 单一同位素质量: 546.26309097
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1ccc(C(=O)NC2CCCC2)cc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C34H34N4O3/c1-20(2)21-11-13-22(14-12-21)31-30-27(26-9-5-6-10-28(26)36-30)19-29-33(40)37(34(41)38(29)31)25-17-15-23(16-18-25)32(39)35-24-7-3-4-8-24/h5-6,9-18,20,24,29,31,36H,3-4,7-8,19H2,1-2H3,(H,35,39)/t29-,31?/m0/s1
• InChIKey: NMMXDSAPIXPUCK-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC传统名: N-cyclopentyl-4-[(15S)-10-(4-isopropylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

登记号

• PubChem SID: 164267603
• PubChem CID: 16404015

理论计算性质

• Acid pKa: 12.918118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.1084375
• LogD (pH = 7.4): 6.1084375
• Log P: 6.1084385
• 摩尔折射率: 158.1105 cm^3
• 极化性: 61.62342 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5
• 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