(2S,13S,15R,20S,21S)-21-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraene-7,17-diol

• ChemBase编号: 305553
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C1[C@H](C2)[C@@H]([C@@H]3C)COC1O)O
• Canonical SMILES: OC1OC[C@H]2[C@@H]3C1[C@@H]1Cc4c([C@@H](N1[C@H]2C)C3)[nH]c1c4cc(O)cc1
• InChI: InChI=1S/C19H22N2O3/c1-8-13-7-24-19(23)17-11(13)5-16-18-12(6-15(17)21(8)16)10-4-9(22)2-3-14(10)20-18/h2-4,8,11,13,15-17,19-20,22-23H,5-7H2,1H3/t8-,11+,13+,15-,16-,17?,19?/m0/s1
• InChIKey: YQFGLJJOGMUWSM-QNSANRQCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,13S,15R,20S,21S)-21-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.0^2,^1^6.0^4,^1^2.0^5,^1^0.0^1^5,^2^0]henicosa-4(12),5,7,9-tetraene-7,17-diol
• IUPAC传统名: (2S,13S,15R,20S,21S)-21-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.0^2,^1^6.0^4,^1^2.0^5,^1^0.0^1^5,^2^0]henicosa-4(12),5,7,9-tetraene-7,17-diol
• 别名: 10-Hydroxyperaksine; BBP02089

理论计算性质

• Acid pKa: 9.554689
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.12647745
• LogD (pH = 7.4): 1.4363214
• Log P: 1.7120436
• 摩尔折射率: 89.4894 cm^3
• 极化性: 36.22905 Å^3
• 极化表面积: 68.72 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder