(1R,15S,18R,19S,20R)-18-hydroxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carbohydrazide

• ChemBase编号: 189289
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN1[C@@H]2C[C@H]2[C@H](C(=O)NN)[C@@H](CC[C@@H]2C1)O
• Canonical SMILES: NNC(=O)[C@@H]1[C@H](O)CC[C@H]2[C@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C20H26N4O2/c21-23-20(26)18-14-9-16-19-13(12-3-1-2-4-15(12)22-19)7-8-24(16)10-11(14)5-6-17(18)25/h1-4,11,14,16-18,22,25H,5-10,21H2,(H,23,26)/t11-,14-,16-,17-,18+/m1/s1
• InChIKey: ACXXOPXBWJSGGQ-APNNBJDVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,15S,18R,19S,20R)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-2(10),4,6,8-tetraene-19-carbohydrazide
• IUPAC传统名: (1R,15S,18R,19S,20R)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-2(10),4,6,8-tetraene-19-carbohydrazide

登记号

• PubChem SID: 164245199
• PubChem CID: 11874006

理论计算性质

• Acid pKa: 12.879759
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.9422687
• LogD (pH = 7.4): 0.59914315
• Log P: 0.8493459
• 摩尔折射率: 101.1682 cm^3
• 极化性: 40.14432 Å^3
• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 1
• 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