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

• ChemBase编号: 188340
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C20H32N2O3/c1-19-4-3-5-20(13-24-20)17(19)10-14-15(18(23)25-16(14)11-19)12-22-8-6-21(2)7-9-22/h14-17H,3-13H2,1-2H3/t14-,15?,16-,17?,19-,20+/m1/s1
• InChIKey: RDVWTAVXWLTMGB-BODLZZQJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244250
• PubChem CID: 16397052

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3069197
• LogD (pH = 7.4): 0.4285799
• Log P: 1.6386478
• 摩尔折射率: 95.8838 cm^3
• 极化性: 38.43541 Å^3
• 极化表面积: 45.31 Å^2
• 可自由旋转的化学键: 2
• 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