(3aR,4aR,8aR,9aR)-3-{[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 204261
• 分子式: C26H35NO5
• 平均质量: 441.5598
• 单一同位素质量: 441.25152323
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN1[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C26H35NO5/c1-15-17-10-21(30-3)20(28)9-16(17)5-8-27(15)13-19-18-11-23-25(2,12-22(18)32-24(19)29)6-4-7-26(23)14-31-26/h9-10,15,18-19,22-23,28H,4-8,11-14H2,1-3H3/t15-,18-,19?,22-,23-,25-,26?/m1/s1
• InChIKey: LKNRIAFOBSDUTE-JXZDRZRGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aR,8aR,9aR)-3-{[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,4aR,8aR,9aR)-3-{[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl}-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164260171
• PubChem CID: 16401097

理论计算性质

• Acid pKa: 9.991088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.721262
• LogD (pH = 7.4): 2.4850628
• Log P: 3.371793
• 摩尔折射率: 120.6188 cm^3
• 极化性: 47.709007 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3
• 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