N-[(10S)-3,4,5-trimethoxy-13-oxo-14-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 185866
• 分子式: C30H41N3O5
• 平均质量: 523.66364
• 单一同位素质量: 523.30462143
• SMILES: c12c(cc(=O)c(cc2)NC2CC(NC(C2)(C)C)(C)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC2CC(C)(C)NC(C2)(C)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C30H41N3O5/c1-17(34)31-22-11-9-18-13-25(36-6)27(37-7)28(38-8)26(18)20-10-12-23(24(35)14-21(20)22)32-19-15-29(2,3)33-30(4,5)16-19/h10,12-14,19,22,33H,9,11,15-16H2,1-8H3,(H,31,34)(H,32,35)/t22-/m0/s1
• InChIKey: MHDVWKYIIVNXDK-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC传统名: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

登记号

• PubChem SID: 164241776
• PubChem CID: 6353510

理论计算性质

• Acid pKa: 15.016595
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0520204
• LogD (pH = 7.4): -0.6748092
• Log P: 2.1826222
• 摩尔折射率: 151.3269 cm^3
• 极化性: 57.6613 Å^3
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds