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

• ChemBase编号: 212701
• 分子式: C27H36N2O5
• 平均质量: 468.58514
• 单一同位素质量: 468.26242226
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)Cc1ccc3c(c1)OCO3)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C27H36N2O5/c1-26-5-2-6-27(16-33-27)24(26)12-19-20(25(30)34-23(19)13-26)15-29-9-7-28(8-10-29)14-18-3-4-21-22(11-18)32-17-31-21/h3-4,11,19-20,23-24H,2,5-10,12-17H2,1H3/t19-,20?,23-,24?,26-,27?/m1/s1
• InChIKey: HKCGPXDYAIWCMR-GBBULQOVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268611
• PubChem CID: 16404608

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.19433405
• LogD (pH = 7.4): 1.9596242
• Log P: 2.9863544
• 摩尔折射率: 126.2633 cm^3
• 极化性: 50.498383 Å^3
• 极化表面积: 63.77 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