5-chloro-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one hydrochloride

• ChemBase编号: 183476
• 分子式: C18H18Cl2N2O
• 平均质量: 349.25432
• 单一同位素质量: 348.07961857
• SMILES: N12C(c3c(c4c([nH]3)cccc4)CC2)C2C(C1=O)CC=C(C2)Cl.Cl
• Canonical SMILES: ClC1=CCC2C(C1)C1N(C2=O)CCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C18H17ClN2O.ClH/c19-10-5-6-13-14(9-10)17-16-12(7-8-21(17)18(13)22)11-3-1-2-4-15(11)20-16;/h1-5,13-14,17,20H,6-9H2;1H
• InChIKey: SANCMBFWVPUTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaen-9-one hydrochloride
• IUPAC传统名: 5-chloro-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaen-9-one hydrochloride

登记号

• PubChem SID: 164239386
• PubChem CID: 44657719

理论计算性质

• Acid pKa: 15.283723
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.5392625
• LogD (pH = 7.4): 2.539263
• Log P: 2.539263
• 摩尔折射率: 88.1437 cm^3
• 极化性: 34.54542 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

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