(3aR,8aR,9aR)-3-{[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-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: 212666
• 分子式: C28H34ClNO6
• 平均质量: 516.02566
• 单一同位素质量: 515.20746549
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CC=C(c2ccc(cc2)Cl)CC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1O[C@H]2[C@@H](C1CN1CCC(=CC1)c1ccc(cc1)Cl)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C26H32ClNO2.C2H2O4/c1-17-4-3-11-26(2)15-24-21(14-23(17)26)22(25(29)30-24)16-28-12-9-19(10-13-28)18-5-7-20(27)8-6-18;3-1(4)2(5)6/h5-9,21-22,24H,3-4,10-16H2,1-2H3;(H,3,4)(H,5,6)/t21-,22?,24-,26-;/m1./s1
• InChIKey: YMFQXOWVSTUYJM-IZVQNALSSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-{[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-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-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-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: 164268576
• PubChem CID: 52994163

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.231095
• LogD (pH = 7.4): 3.9125834
• Log P: 5.3069997
• 摩尔折射率: 122.9878 cm^3
• 极化性: 47.988873 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

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