(1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2(7),3,5,14-tetraen-9-one

• ChemBase编号: 119353
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: [C@]123[C@H]4N(C(=O)C[C@H]5[C@@H]4[C@@H]4C(=CCO5)CN([C@H]1C4)CC3)c1c2cccc1
• Canonical SMILES: O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3
• InChI: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13?,16-,17?,19-,20-,21+/m0/s1
• InChIKey: QMGVPVSNSZLJIA-XSXUJLLKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0^1,^1^8.0^2,^7.0^8,^2^2.0^1^1,^2^1.0^1^5,^2^0]tetracosa-2(7),3,5,14-tetraen-9-one
• IUPAC传统名: strychnine
• 别名: (4aR,4a1R,5aS,8aR,8a1S,15aS)-4a1,5,5a,7,8,8a1,15,15a-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14(4aH)-one

登记号

• PubChem SID: 162107537
• PubChem CID: 441071

理论计算性质

• Acid pKa: 17.239744
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3889952
• LogD (pH = 7.4): -0.9426339
• Log P: 0.92652136
• 摩尔折射率: 94.5077 cm^3
• 极化性: 36.747986 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true