(3aR,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 188215
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCC1)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C19H27NO2/c1-13-6-5-7-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-8-3-4-9-20/h6,10,14-15,17H,3-5,7-9,11-12H2,1-2H3/t14-,15?,17-,19-/m1/s1
• InChIKey: DCJBMWWPSZAUKA-PQACXDNCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-3H,3aH,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164244125
• PubChem CID: 16397009

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.81758064
• LogD (pH = 7.4): 0.40343836
• Log P: 2.5865803
• 摩尔折射率: 89.359 cm^3
• 极化性: 34.619648 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 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