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

• ChemBase编号: 186117
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: c12c(cc(=O)c(cc2)NCc2ncccc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)NCc1ccccn1)NC(=O)C
• InChI: InChI=1S/C27H29N3O5/c1-16(31)30-21-10-8-17-13-24(33-2)26(34-3)27(35-4)25(17)19-9-11-22(23(32)14-20(19)21)29-15-18-7-5-6-12-28-18/h5-7,9,11-14,21H,8,10,15H2,1-4H3,(H,29,32)(H,30,31)/t21-/m0/s1
• InChIKey: NQHUSROIXBHOLD-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-[(pyridin-2-ylmethyl)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-[(pyridin-2-ylmethyl)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: 164242027
• PubChem CID: 6351177

理论计算性质

• Acid pKa: 14.951233
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7146091
• LogD (pH = 7.4): 1.7325987
• Log P: 1.7328333
• 摩尔折射率: 134.99 cm^3
• 极化性: 50.829327 Å^3
• 极化表面积: 98.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds