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

• ChemBase编号: 119428
• 分子式: C17H26ClN3O2
• 平均质量: 339.86024
• 单一同位素质量: 339.17135477
• SMILES: n12c([C@@H]3CN(C(=O)[C@H](CC(C)C)N)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N)C.Cl
• InChI: InChI=1S/C17H25N3O2.ClH/c1-11(2)6-14(18)17(22)19-8-12-7-13(10-19)15-4-3-5-16(21)20(15)9-12;/h3-5,11-14H,6-10,18H2,1-2H3;1H/t12?,13?,14-;/m0./s1
• InChIKey: UCUJIGGHQJZUKM-WTMFEIAXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107588
• PubChem CID: 44667479

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4464834
• LogD (pH = 7.4): -0.8313099
• Log P: 0.22883323
• 摩尔折射率: 88.0214 cm^3
• 极化性: 33.316284 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3
• 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: Rare Derivatives of Natural Compounds