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

• ChemBase编号: 188021
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)Cc1ccc3c(c1)OCO3)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C27H34N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h4-6,12-13,20-21,25H,3,7-11,14-17H2,1-2H3/t20-,21?,25-,27-/m1/s1
• InChIKey: ZGWLOBCQHKCSSG-JOMNBINVSA-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}-5,8a-dimethyl-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-3-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-5,8a-dimethyl-3H,3aH,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164243931
• PubChem CID: 16396943

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5451417
• LogD (pH = 7.4): 2.3049803
• Log P: 3.375609
• 摩尔折射率: 128.2476 cm^3
• 极化性: 50.039795 Å^3
• 极化表面积: 51.24 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