methyl (1R,9S,11S,14E,15R,17S)-19-[(acetyloxy)methyl]-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate

• ChemBase编号: 305913
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c1ccc2c(c1)[C@@]13[C@]4(N2)[C@H]2N([C@H](C1)O4)C/C(=C/C)/[C@@H](C2)C3(COC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)C1(COC(=O)C)[C@@H]2C[C@H]3[C@@]45[C@@]1(C[C@H](O4)N3C/C/2=C/C)c1ccccc1N5
• InChI: InChI=1S/C23H26N2O5/c1-4-14-11-25-18-9-16(14)21(20(27)28-3,12-29-13(2)26)22-10-19(25)30-23(18,22)24-17-8-6-5-7-15(17)22/h4-8,16,18-19,24H,9-12H2,1-3H3/b14-4-/t16-,18+,19+,21?,22+,23+/m1/s1
• InChIKey: DXTJMQCRVFWNBD-AFHIZZRYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,9S,11S,14E,15R,17S)-19-[(acetyloxy)methyl]-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.1^9,^1^5.0^1,^9.0^3,^8.0^1^2,^1^7]nonadeca-3,5,7-triene-19-carboxylate
• IUPAC传统名: methyl (1R,9S,11S,14E,15R,17S)-19-[(acetyloxy)methyl]-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.1^9,^1^5.0^1,^9.0^3,^8.0^1^2,^1^7]nonadeca-3,5,7-triene-19-carboxylate
• 别名: Picraline

登记号

• CAS号: 2671-32-1

理论计算性质

• Acid pKa: 11.615286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9895581
• LogD (pH = 7.4): 2.0675225
• Log P: 2.0686395
• 摩尔折射率: 109.7257 cm^3
• 极化性: 42.66674 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder