(2S)-N-(butan-2-yl)-3-methyl-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}butanamide

• ChemBase编号: 215798
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC(CC)C)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCC(NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C28H32N4O3/c1-5-16(4)29-27(34)23(15(2)3)31-26(33)22-14-20-17-10-8-9-13-21(17)30-24(20)25-18-11-6-7-12-19(18)28(35)32(22)25/h6-13,15-16,22-23,25,30H,5,14H2,1-4H3,(H,29,34)(H,31,33)/t16?,22-,23-,25?/m0/s1
• InChIKey: XHQQIGWWFXMFSA-YLUPUGMKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(butan-2-yl)-3-methyl-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}butanamide
• IUPAC传统名: (2S)-3-methyl-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-(sec-butyl)butanamide

登记号

• PubChem SID: 164271708
• PubChem CID: 16406349

理论计算性质

• Acid pKa: 12.4711
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.618912
• LogD (pH = 7.4): 3.6189086
• Log P: 3.618912
• 摩尔折射率: 134.574 cm^3
• 极化性: 52.845226 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