oxalic acid ethyl 1-[(3aR,8aR,9aR)-8a-methyl-2-oxo-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-3-ylmethyl]piperidine-3-carboxylate

• ChemBase编号: 213459
• 分子式: C25H37NO9
• 平均质量: 495.56258
• 单一同位素质量: 495.24683177
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CC(C(=O)OCC)CCC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCOC(=O)C1CCCN(C1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C23H35NO5.C2H2O4/c1-3-27-20(25)15-6-4-9-24(12-15)13-17-16-10-19-22(2,11-18(16)29-21(17)26)7-5-8-23(19)14-28-23;3-1(4)2(5)6/h15-19H,3-14H2,1-2H3;(H,3,4)(H,5,6)/t15?,16-,17?,18-,19?,22-,23?;/m1./s1
• InChIKey: JQEHWQMTORIGTA-JWJJVJIISA-N

名称和登记号

名称

• IUPAC标准名: oxalic acid ethyl 1-[(3aR,8aR,9aR)-8a-methyl-2-oxo-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-3-ylmethyl]piperidine-3-carboxylate
• IUPAC传统名: oxalic acid ethyl 1-[(3aR,8aR,9aR)-8a-methyl-2-oxo-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-3-ylmethyl]piperidine-3-carboxylate

登记号

• PubChem SID: 164269369
• PubChem CID: 44668129

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67456067
• LogD (pH = 7.4): 0.9217192
• Log P: 2.5232482
• 摩尔折射率: 107.5793 cm^3
• 极化性: 43.222637 Å^3
• 极化表面积: 68.37 Å^2
• 可自由旋转的化学键: 6
• 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