2-({17-oxo-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-18-yl}sulfanyl)acetic acid

• ChemBase编号: 202769
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: N12C3(N=C4C1=CC(=O)C(=C4)SCC(=O)O)C(CC1=C2CCCC1)CCCC3
• Canonical SMILES: OC(=O)CSC1=CC2=NC34N(C2=CC1=O)C1=C(CC4CCCC3)CCCC1
• InChI: InChI=1S/C21H24N2O3S/c24-18-11-17-15(10-19(18)27-12-20(25)26)22-21-8-4-3-6-14(21)9-13-5-1-2-7-16(13)23(17)21/h10-11,14H,1-9,12H2,(H,25,26)
• InChIKey: WPYJKQMHFATMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({17-oxo-14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-18-yl}sulfanyl)acetic acid
• IUPAC传统名: ({17-oxo-14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-18-yl}sulfanyl)acetic acid

登记号

• PubChem SID: 164258679
• PubChem CID: 4554093

理论计算性质

• Acid pKa: 3.5748518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2690257
• LogD (pH = 7.4): 0.12463752
• Log P: 1.3930492
• 摩尔折射率: 109.8982 cm^3
• 极化性: 40.585003 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds