N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamide

• ChemBase编号: 203631
• 分子式: C28H36N2O6
• 平均质量: 496.59524
• 单一同位素质量: 496.25733688
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(C(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)NCC(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)C)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C28H36N2O6/c1-17-13-22(25-20-8-3-4-9-21(20)27(33)36-23(25)14-17)35-18(2)26(32)29-15-24(31)30-12-11-28(34)10-6-5-7-19(28)16-30/h13-14,18-19,34H,3-12,15-16H2,1-2H3,(H,29,32)/t18?,19-,28-/m0/s1
• InChIKey: PMSDGSYVHUPNDU-LKDCLHBKSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamide
• IUPAC传统名: N-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamide

登记号

• PubChem SID: 164259541
• PubChem CID: 16400836

理论计算性质

• Acid pKa: 12.347298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.422665
• LogD (pH = 7.4): 2.4226608
• Log P: 2.422665
• 摩尔折射率: 134.1912 cm^3
• 极化性: 52.173717 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 5
• 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