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

• ChemBase编号: 205747
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1[C@]3(OC3)CCC[C@@]1(C2)C)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2)C
• InChI: InChI=1S/C22H36N2O3/c1-21-7-4-8-22(14-26-22)19(21)11-16-17(20(25)27-18(16)12-21)13-24(3)15-5-9-23(2)10-6-15/h15-19H,4-14H2,1-3H3/t16-,17?,18-,19-,21-,22+/m1/s1
• InChIKey: RJRSJNIBMBAAJD-FINBWXHPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261657
• PubChem CID: 16401438

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.368345
• LogD (pH = 7.4): -1.1999474
• Log P: 1.8183343
• 摩尔折射率: 105.2848 cm^3
• 极化性: 42.11556 Å^3
• 极化表面积: 45.31 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