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

• ChemBase编号: 191343
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: n12c3c(c4c2cccc4)CCN2[C@@H]3[C@@](CC1=O)(CCC2)CC
• Canonical SMILES: CC[C@@]12CCCN3[C@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1
• InChI: InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m0/s1
• InChIKey: WYJAPUKIYAZSEM-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (15R,19R)-15-ethyl-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: (15R,19R)-15-ethyl-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

登记号

• PubChem SID: 164247253
• PubChem CID: 92112

理论计算性质

• Acid pKa: 19.247366
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6224711
• LogD (pH = 7.4): 2.6768434
• Log P: 2.7384515
• 摩尔折射率: 87.0502 cm^3
• 极化性: 35.143967 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

• 分类: Genuine Natural Compounds