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

• ChemBase编号: 188039
• 分子式: C22H33NO2
• 平均质量: 343.50292
• 单一同位素质量: 343.2511293
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CC(CCC1)(C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCC(C1)(C)C)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C22H33NO2/c1-15-7-5-9-22(4)12-19-16(11-18(15)22)17(20(24)25-19)13-23-10-6-8-21(2,3)14-23/h7,11,16-17,19H,5-6,8-10,12-14H2,1-4H3/t16-,17?,19-,22-/m1/s1
• InChIKey: MWMPYXXDHZQTTO-MLIYGGRHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243949
• PubChem CID: 16396950

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.35985157
• LogD (pH = 7.4): 1.541052
• Log P: 3.7741227
• 摩尔折射率: 102.8297 cm^3
• 极化性: 40.1515 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