(3aS,4aR,9aR)-3-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 198128
• 分子式: C27H36N2O5
• 平均质量: 468.58514
• 单一同位素质量: 468.26242226
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)Cc1ccc3c(c1)OCO3)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C27H36N2O5/c1-17-4-3-5-19-13-23-24(25(30)27(17,19)2)20(26(31)34-23)15-29-10-8-28(9-11-29)14-18-6-7-21-22(12-18)33-16-32-21/h5-7,12,17,20,23-25,30H,3-4,8-11,13-16H2,1-2H3/t17?,20?,23-,24-,25?,27-/m1/s1
• InChIKey: OSFUKEIVCIPOJC-JXFABUCKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aR,9aR)-3-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aS,4aR,9aR)-3-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-4-hydroxy-4a,5-dimethyl-3H,3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164254038
• PubChem CID: 16399105

理论计算性质

• Acid pKa: 14.307273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.084366776
• LogD (pH = 7.4): 1.8528897
• Log P: 2.5919342
• 摩尔折射率: 128.8143 cm^3
• 极化性: 50.907463 Å^3
• 极化表面积: 71.47 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