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

• ChemBase编号: 212961
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(=O)C)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C21H30N2O3/c1-14-5-4-6-21(3)12-19-16(11-18(14)21)17(20(25)26-19)13-22-7-9-23(10-8-22)15(2)24/h5,11,16-17,19H,4,6-10,12-13H2,1-3H3/t16-,17?,19-,21-/m1/s1
• InChIKey: UYSXNCFZCCQNEU-GHWSDNEESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268871
• PubChem CID: 16404773

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.70261854
• LogD (pH = 7.4): 0.92010874
• Log P: 1.2547967
• 摩尔折射率: 102.1393 cm^3
• 极化性: 39.510323 Å^3
• 极化表面积: 49.85 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