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

• ChemBase编号: 212758
• 分子式: C25H42N2O7
• 平均质量: 482.61018
• 单一同位素质量: 482.29920169
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C3(OC3)CCC1)C2)C)CNCCN(C(C)C)C(C)C.C(=O)(C(=O)O)O
• Canonical SMILES: CC(N(C(C)C)CCNCC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2)C.OC(=O)C(=O)O
• InChI: InChI=1S/C23H40N2O3.C2H2O4/c1-15(2)25(16(3)4)10-9-24-13-18-17-11-20-22(5,12-19(17)28-21(18)26)7-6-8-23(20)14-27-23;3-1(4)2(5)6/h15-20,24H,6-14H2,1-5H3;(H,3,4)(H,5,6)/t17-,18?,19-,20?,22-,23?;/m1./s1
• InChIKey: XPMNYSSONHFLJF-LFCNVATQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-[({2-[bis(propan-2-yl)amino]ethyl}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-(diisopropylamino)ethyl]amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one; oxalic acid

登记号

• PubChem SID: 164268668
• PubChem CID: 44667512

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.868975
• LogD (pH = 7.4): 0.46429995
• Log P: 2.9738908
• 摩尔折射率: 110.8929 cm^3
• 极化性: 44.684647 Å^3
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 8
• 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