(3aR,5S,8aR,9aR)-3-({3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidin-1-yl}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 202265
• 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=C1[C@@](C2)(CCC[C@@H]1C)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=C1[C@](C2)(C)CCC[C@@H]1C
• 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/h5-10,14-15,21,23,26-28,32H,3-4,11-13,16-20H2,1-2H3/t21-,23?,26?,27+,28?,32+,34+/m0/s1
• InChIKey: JIVVYSVNBXXPDE-OLPFSABYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-({3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidin-1-yl}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5S,8aR,9aR)-3-({3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidin-1-yl}methyl)-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164258175
• PubChem CID: 16400053

理论计算性质

• LogD (pH = 7.4): 4.002118
• Log P: 5.9274893
• 摩尔折射率: 154.2983 cm^3
• 极化性: 60.45203 Å^3
• 极化表面积: 57.23 Å^2
• 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): 2.5925288

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds