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

• ChemBase编号: 196438
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C21H34N2O4/c1-20-3-2-4-21(14-26-21)18(20)11-15-16(19(25)27-17(15)12-20)13-23-7-5-22(6-8-23)9-10-24/h15-18,24H,2-14H2,1H3/t15-,16?,17-,18?,20-,21+/m1/s1
• InChIKey: WFHXKDWGIYEKCH-VBSSSLMHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252348
• PubChem CID: 16398781

理论计算性质

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8912821
• LogD (pH = 7.4): -0.13211069
• Log P: 0.94854575
• 摩尔折射率: 102.1761 cm^3
• 极化性: 40.90893 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 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