(3aR,8aR,9aR)-3-{[(2,2-dimethoxyethyl)amino]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one; oxalic acid

• ChemBase编号: 212873
• 分子式: C21H33NO9
• 平均质量: 443.48802
• 单一同位素质量: 443.21553164
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C3(OC3)CCC1)C2)C)CNCC(OC)OC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COC(CNCC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2)OC
• InChI: InChI=1S/C19H31NO5.C2H2O4/c1-18-5-4-6-19(11-24-19)15(18)7-12-13(17(21)25-14(12)8-18)9-20-10-16(22-2)23-3;3-1(4)2(5)6/h12-16,20H,4-11H2,1-3H3;(H,3,4)(H,5,6)/t12-,13?,14-,15?,18-,19?;/m1./s1
• InChIKey: IARGGVVQJADTOY-FORYDBRXSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-{[(2,2-dimethoxyethyl)amino]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one; oxalic acid
• IUPAC传统名: (3aR,8aR,9aR)-3-{[(2,2-dimethoxyethyl)amino]methyl}-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one; oxalic acid

登记号

• PubChem SID: 164268783
• PubChem CID: 44667336

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2367258
• LogD (pH = 7.4): 0.39730734
• Log P: 1.6404073
• 摩尔折射率: 91.3636 cm^3
• 极化性: 37.215214 Å^3
• 极化表面积: 69.32 Å^2
• 可自由旋转的化学键: 7
• 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