2-{2-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl]acetyl}-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase编号: 166462
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(=O)[nH]c2c(n(c3c1cccc3)C(=O)CN1CCNCC1)nccc2
• Canonical SMILES: O=C(n1c2ccccc2c(=O)[nH]c2c1nccc2)CN1CCNCC1
• InChI: InChI=1S/C18H19N5O2/c24-16(12-22-10-8-19-9-11-22)23-15-6-2-1-4-13(15)18(25)21-14-5-3-7-20-17(14)23/h1-7,19H,8-12H2,(H,21,25)
• InChIKey: FSKGDOFJFMYNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]acetyl}-2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC传统名: 2-{2-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]acetyl}-2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• 别名: 5,11-Dihydro-11-(1-piperazinyl-d8-acetyl)-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one; LS 822-d8; N-Desmethyl Pirenzepine-d8

登记号

• PubChem SID: 162260595
• PubChem CID: 46781185

理论计算性质

• Acid pKa: 9.656105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4333456
• LogD (pH = 7.4): -0.9334538
• Log P: 0.23007864
• 摩尔折射率: 95.631 cm^3
• 极化性: 35.870968 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D292132

A labelled metabolite of Pirenzepine.

参考文献

• Cruickshank, J., et al.: Brain Res., 643, 125 (1994)
• Matsui, S., et al.: J. Cardiovasc. Pharmacol., 38, S43 (1994)