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

• ChemBase编号: 213334
• 分子式: C25H38N2O2
• 平均质量: 398.58142
• 单一同位素质量: 398.29332847
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)N1CCCCC1)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C25H38N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-13-8-19(9-14-26)27-11-4-3-5-12-27/h7,15,19-21,23H,3-6,8-14,16-17H2,1-2H3/t20-,21?,23-,25-/m1/s1
• InChIKey: QAWLQHTXXUNGCV-ZTHJLXDFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269244
• PubChem CID: 16404998

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3887894
• LogD (pH = 7.4): -0.13737844
• Log P: 3.057955
• 摩尔折射率: 119.4111 cm^3
• 极化性: 46.47537 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 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