(3aR,4aS,8aR,9aR)-3-({3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidin-1-yl}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 202736
• 分子式: C34H40FNO5
• 平均质量: 561.6835032
• 单一同位素质量: 561.28905161
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CC(C(CC1)c1ccc(cc1)F)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(C(C1)COc1ccc3c(c1)OCO3)c1ccc(cc1)F)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C34H40FNO5/c1-21-4-3-12-34(2)16-32-27(15-29(21)34)28(33(37)41-32)18-36-13-11-26(22-5-7-24(35)8-6-22)23(17-36)19-38-25-9-10-30-31(14-25)40-20-39-30/h5-10,14,23,26-29,32H,1,3-4,11-13,15-20H2,2H3/t23?,26?,27-,28?,29+,32-,34-/m1/s1
• InChIKey: PFHSYTOKTREZFF-RKPHRCCESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aS,8aR,9aR)-3-({3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidin-1-yl}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,4aS,8aR,9aR)-3-({3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidin-1-yl}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164258646
• PubChem CID: 16400325

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6463919
• LogD (pH = 7.4): 4.047623
• Log P: 5.985423
• 摩尔折射率: 153.2258 cm^3
• 极化性: 60.45203 Å^3
• 极化表面积: 57.23 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds