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

• ChemBase编号: 213252
• 分子式: C32H30N4O3
• 平均质量: 518.6056
• 单一同位素质量: 518.23179084
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2c(C)cccc2)[nH]c2c1cccc2)c1c(C(=O)NC2CCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1C)c1c(C2)c2ccccc2[nH]1)NC1CCCC1
• InChI: InChI=1S/C32H30N4O3/c1-19-10-2-5-13-21(19)29-28-24(22-14-6-8-16-25(22)34-28)18-27-31(38)36(32(39)35(27)29)26-17-9-7-15-23(26)30(37)33-20-11-3-4-12-20/h2,5-10,13-17,20,27,29,34H,3-4,11-12,18H2,1H3,(H,33,37)/t27-,29?/m0/s1
• InChIKey: ANMHMPZCQDVHTF-BVOOQYFDSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[(15S)-10-(2-methylphenyl)-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
• IUPAC传统名: N-cyclopentyl-2-[(15S)-10-(2-methylphenyl)-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: 164269162
• PubChem CID: 16404953

理论计算性质

• Acid pKa: 12.898879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.3768506
• LogD (pH = 7.4): 5.3768497
• Log P: 5.376851
• 摩尔折射率: 148.9609 cm^3
• 极化性: 57.940144 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4
• 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