10-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase编号: 217472
• 分子式: C33H28N4O6
• 平均质量: 576.59862
• 单一同位素质量: 576.20088464
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(Cc2cc4c(OCO4)cc2)CC1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H28N4O6/c1-40-26-10-8-21-28(31(26)41-2)33(39)37-24-6-4-3-5-20(24)22-16-23(34-29(21)30(22)37)32(38)36-13-11-35(12-14-36)17-19-7-9-25-27(15-19)43-18-42-25/h3-10,15-16H,11-14,17-18H2,1-2H3
• InChIKey: MSSOANJTNFRZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC传统名: 10-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

登记号

• PubChem SID: 164273382
• PubChem CID: 16407498

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.0392153
• LogD (pH = 7.4): 3.6527784
• Log P: 3.6703532
• 摩尔折射率: 157.8181 cm^3
• 极化性: 64.199394 Å^3
• 极化表面积: 95.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds