(3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid

• ChemBase编号: 212384
• 分子式: C23H34N2O7
• 平均质量: 450.52526
• 单一同位素质量: 450.23660144
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CCN(C(=O)C)CC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(=O)C)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C21H32N2O3.C2H2O4/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;3-1(4)2(5)6/h16-17,19H,4-13H2,1-3H3;(H,3,4)(H,5,6)/t16-,17?,19-,21-;/m1./s1
• InChIKey: ABFACKQFDXNJIB-YYOVDFAJSA-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,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid
• IUPAC传统名: (3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid

登记号

• PubChem SID: 164268294
• PubChem CID: 52994156

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33864397
• LogD (pH = 7.4): 1.2831764
• Log P: 1.6167184
• 摩尔折射率: 101.0227 cm^3
• 极化性: 39.753025 Å^3
• 极化表面积: 49.85 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

• 成盐信息: (COOH)2
• 分类: Rare Derivatives of Natural Compounds