(7S,11S,16S)-7,11-dimethyl-4,6-dioxo-5-azatetracyclo[8.8.0.02,7.011,16]octadecan-14-yl acetate

• ChemBase编号: 190529
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: [C@]12(C(=O)NC(=O)CC1C1C([C@@]3([C@H](CC(OC(=O)C)CC3)CC1)C)CC2)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC(=O)NC2=O)C)C
• InChI: InChI=1S/C21H31NO4/c1-12(23)26-14-6-8-20(2)13(10-14)4-5-15-16(20)7-9-21(3)17(15)11-18(24)22-19(21)25/h13-17H,4-11H2,1-3H3,(H,22,24,25)/t13-,14?,15?,16?,17?,20-,21-/m0/s1
• InChIKey: CLPKYKOQYXFVNY-GUARZYGJSA-N

名称和登记号

名称

• IUPAC标准名: (7S,11S,16S)-7,11-dimethyl-4,6-dioxo-5-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadecan-14-yl acetate
• IUPAC传统名: (7S,11S,16S)-7,11-dimethyl-4,6-dioxo-5-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadecan-14-yl acetate

登记号

• PubChem SID: 164246439
• PubChem CID: 16397547

理论计算性质

• Acid pKa: 11.7356825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6158812
• LogD (pH = 7.4): 2.6158617
• Log P: 2.6158814
• 摩尔折射率: 96.1964 cm^3
• 极化性: 38.56055 Å^3
• 极化表面积: 72.47 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

• 分类: Derivatives & analogs of Natural Compounds