10-[4-(2-hydroxyethyl)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: 217418
• 分子式: C27H26N4O5
• 平均质量: 486.51914
• 单一同位素质量: 486.19031995
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(CC1)CCO)ccc(c3OC)OC
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(c(c1c3=O)OC)OC
• InChI: InChI=1S/C27H26N4O5/c1-35-21-8-7-17-22(25(21)36-2)27(34)31-20-6-4-3-5-16(20)18-15-19(28-23(17)24(18)31)26(33)30-11-9-29(10-12-30)13-14-32/h3-8,15,32H,9-14H2,1-2H3
• InChIKey: KOMFJQKGJCVOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(2-hydroxyethyl)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-(2-hydroxyethyl)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: 164273328
• PubChem CID: 16407457

理论计算性质

• Acid pKa: 15.593097
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5801395
• LogD (pH = 7.4): 1.5795181
• Log P: 1.6325445
• 摩尔折射率: 133.7309 cm^3
• 极化性: 54.606384 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 5
• 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