(15S,19S)-15-ethyl-19-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one

• ChemBase编号: 286936
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: O=C1n2c3c(c4c2cccc4)CCN2[C@@]3(C)[C@](CCC2)(CC)C1
• Canonical SMILES: CC[C@]12CCCN3[C@]2(C)c2n(C(=O)C1)c1c(c2CC3)cccc1
• InChI: InChI=1S/C20H24N2O/c1-3-20-10-6-11-21-12-9-15-14-7-4-5-8-16(14)22(17(23)13-20)18(15)19(20,21)2/h4-5,7-8H,3,6,9-13H2,1-2H3/t19-,20+/m1/s1
• InChIKey: CTYBGXIPHXPWLF-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (15S,19S)-15-ethyl-19-methyl-1,11-diazapentacyclo[9.6.2.0^2,^7.0^8,^1^8.0^1^5,^1^9]nonadeca-2,4,6,8(18)-tetraen-17-one
• IUPAC传统名: (15S,19S)-15-ethyl-19-methyl-1,11-diazapentacyclo[9.6.2.0^2,^7.0^8,^1^8.0^1^5,^1^9]nonadeca-2,4,6,8(18)-tetraen-17-one
• 别名: (-)-Eburnamonine

登记号

• CAS号: 4880-88-0
• PubChem SID: 180672467
• PubChem CID: 57345857

理论计算性质

• Acid pKa: 19.142134
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6452547
• LogD (pH = 7.4): 2.9094052
• Log P: 3.0190282
• 摩尔折射率: 91.6884 cm^3
• 极化性: 36.9901 Å^3
• 极化表面积: 25.24 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

• 纯度: 95+%