methyl (1S,15S,16S,20S)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

• ChemBase编号: 185462
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c12[nH]c3c(c1CCN1[C@H]2C[C@@H]2C(=CO[C@H]([C@@H]2C1)C)C(=O)OC)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@H]1[C@@H](C2)[C@H](C)OC=C1C(=O)OC
• InChI: InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20-/m0/s1
• InChIKey: KXEMQEGRZWUKJS-RURTYGRKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,15S,16S,20S)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
• IUPAC传统名: methyl (1S,15S,16S,20S)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

登记号

• PubChem SID: 164241372
• PubChem CID: 72313

理论计算性质

• Acid pKa: 16.289875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32292023
• LogD (pH = 7.4): 1.9920104
• Log P: 2.395055
• 摩尔折射率: 106.2996 cm^3
• 极化性: 42.459007 Å^3
• 极化表面积: 63.79 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 Genuine Natural Compounds