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

• ChemBase编号: 212602
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C21H32N2O4/c1-14(24)23-8-6-22(7-9-23)12-16-15-10-18-20(2,11-17(15)27-19(16)25)4-3-5-21(18)13-26-21/h15-18H,3-13H2,1-2H3/t15-,16?,17-,18?,20-,21?/m1/s1
• InChIKey: DWCCFNDVHQOIKI-IYLGVABLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268512
• PubChem CID: 16404555

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0398216
• LogD (pH = 7.4): 0.5590769
• Log P: 0.8655421
• 摩尔折射率: 100.155 cm^3
• 极化性: 39.983425 Å^3
• 极化表面积: 62.38 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