(3aR,5R,8aR,9aR)-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 197027
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C([C@]3(OC3)CCC1)C2)C)CNCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNCC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C24H33NO4/c1-23-9-5-10-24(15-28-24)21(23)12-17-18(22(26)29-20(17)13-23)14-25-11-8-16-6-3-4-7-19(16)27-2/h3-4,6-7,17-18,20-21,25H,5,8-15H2,1-2H3/t17-,18?,20-,21?,23-,24+/m1/s1
• InChIKey: LKIBGRZTZMJKEF-PFJLNHIPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,5R,8aR,9aR)-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164252937
• PubChem CID: 16398894

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08492436
• LogD (pH = 7.4): 1.1462486
• Log P: 3.2639432
• 摩尔折射率: 110.3698 cm^3
• 极化性: 44.145313 Å^3
• 极化表面积: 60.09 Å^2
• 可自由旋转的化学键: 6
• 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