3-{3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl}-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one hydrochloride

• ChemBase编号: 227345
• 分子式: C27H30ClN5O3
• 平均质量: 508.0118
• 单一同位素质量: 507.20371753
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCN(CC1)CCO.Cl
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2.Cl
• InChI: InChI=1S/C27H29N5O3.ClH/c33-18-17-29-13-15-30(16-14-29)24(34)10-12-31-23-8-4-2-5-19(23)20-9-11-32-26(25(20)31)28-22-7-3-1-6-21(22)27(32)35;/h1-8,33H,9-18H2;1H
• InChIKey: KGRBHHQOTDWWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl}-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one hydrochloride
• IUPAC传统名: 3-{3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl}-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one hydrochloride

登记号

• PubChem SID: 164283255
• PubChem CID: 71754474

理论计算性质

• Acid pKa: 15.593097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24986176
• LogD (pH = 7.4): 1.5310965
• Log P: 1.6460419
• 摩尔折射率: 136.8694 cm^3
• 极化性: 51.91599 Å^3
• 极化表面积: 81.38 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds