(1S,9S)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase编号: 120176
• 分子式: C14H20ClN3O2
• 平均质量: 297.7805
• 单一同位素质量: 297.12440458
• SMILES: n12c([C@@H]3CN(C(=O)CNC)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: CNCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C14H19N3O2.ClH/c1-15-6-14(19)16-7-10-5-11(9-16)12-3-2-4-13(18)17(12)8-10;/h2-4,10-11,15H,5-9H2,1H3;1H
• InChIKey: AZPNNFYIXVQJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride; (1R,9S)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC传统名: (1S,9S)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride; (1R,9S)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• 别名: (1R,5S)-3-(2-(methylamino)acetyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one hydrochloride

登记号

• PubChem SID: 162214529
• PubChem CID: 56763464

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1373577
• LogD (pH = 7.4): -2.585885
• Log P: -1.1614608
• 摩尔折射率: 74.6285 cm^3
• 极化性: 27.800093 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 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