oxalic acid ethyl 4-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 203351
• 分子式: C24H36N2O8
• 平均质量: 480.55124
• 单一同位素质量: 480.24716612
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(C(=O)OCC)CC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCOC(=O)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C22H34N2O4.C2H2O4/c1-4-27-21(26)24-10-8-23(9-11-24)14-17-16-12-18-15(2)6-5-7-22(18,3)13-19(16)28-20(17)25;3-1(4)2(5)6/h12,15-17,19H,4-11,13-14H2,1-3H3;(H,3,4)(H,5,6)/t15-,16+,17?,19+,22+;/m0./s1
• InChIKey: YLGARUGTRDDFSN-QULHUQITSA-N

名称和登记号

名称

• IUPAC标准名: oxalic acid ethyl 4-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: oxalic acid ethyl 4-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperazine-1-carboxylate

登记号

• PubChem SID: 164259261
• PubChem CID: 52993937

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8927386
• LogD (pH = 7.4): 2.4067852
• Log P: 2.6364753
• 摩尔折射率: 107.6615 cm^3
• 极化性: 42.29695 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 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: Derivatives & analogs of Natural Compounds