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

• ChemBase编号: 119431
• 分子式: C16H24ClN3O2S
• 平均质量: 357.89866
• 单一同位素质量: 357.1277757
• SMILES: n12c([C@@H]3CN(C(=O)[C@@H](N)CCSC)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N.Cl
• InChI: InChI=1S/C16H23N3O2S.ClH/c1-22-6-5-13(17)16(21)18-8-11-7-12(10-18)14-3-2-4-15(20)19(14)9-11;/h2-4,11-13H,5-10,17H2,1H3;1H/t11?,12?,13-;/m0./s1
• InChIKey: YLMAYMSUQMXDHT-OIIXLESESA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-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-(methylsulfanyl)butanoyl]-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-(methylthio)butanoyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one hydrochloride

登记号

• PubChem SID: 162107865
• PubChem CID: 51051781

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0397193
• LogD (pH = 7.4): -1.418908
• Log P: -0.37384856
• 摩尔折射率: 91.4365 cm^3
• 极化性: 34.539944 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 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