(2S)-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}-N-(2-phenylethyl)propanamide

• ChemBase编号: 213984
• 分子式: C30H28N4O3
• 平均质量: 492.56832
• 单一同位素质量: 492.21614078
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2ccccc2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C)NCCc1ccccc1
• InChI: InChI=1S/C30H28N4O3/c1-18(28(35)31-16-15-19-9-3-2-4-10-19)32-29(36)25-17-23-20-11-7-8-14-24(20)33-26(23)27-21-12-5-6-13-22(21)30(37)34(25)27/h2-14,18,25,27,33H,15-17H2,1H3,(H,31,35)(H,32,36)/t18-,25-,27?/m0/s1
• InChIKey: WNXWJLWKBXGRKS-YZAZIPGMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}-N-(2-phenylethyl)propanamide
• IUPAC传统名: (2S)-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}-N-(2-phenylethyl)propanamide

登记号

• PubChem SID: 164269894
• PubChem CID: 16405245

理论计算性质

• Acid pKa: 12.476383
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4486456
• LogD (pH = 7.4): 3.4486425
• Log P: 3.4486458
• 摩尔折射率: 141.2546 cm^3
• 极化性: 55.078644 Å^3
• 极化表面积: 94.3 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

• 分类: Derivatives & analogs of Natural Compounds