2,7-dimethyl-6-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

• ChemBase编号: 224834
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCN(c3ncccc3)CC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C29H31N3O4/c1-18-20(10-11-26(33)32-15-13-31(14-16-32)25-9-5-6-12-30-25)29(34)36-27-19(2)28-23(17-22(18)27)21-7-3-4-8-24(21)35-28/h5-6,9,12,17H,3-4,7-8,10-11,13-16H2,1-2H3
• InChIKey: JVQXNHLEDYDFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-6-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one
• IUPAC传统名: 2,7-dimethyl-6-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

登记号

• PubChem SID: 164280744
• PubChem CID: 52905356

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8244882
• LogD (pH = 7.4): 4.649591
• Log P: 4.6915274
• 摩尔折射率: 138.7719 cm^3
• 极化性: 53.365875 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds