(3aR,8aR,9aR)-3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 188438
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C=C1C(=CCC[C@@]1(C2)C)C
• InChI: InChI=1S/C26H34N2O3/c1-18-7-6-10-26(2)16-24-19(15-21(18)26)20(25(29)31-24)17-27-11-13-28(14-12-27)22-8-4-5-9-23(22)30-3/h4-5,7-9,15,19-20,24H,6,10-14,16-17H2,1-3H3/t19-,20?,24-,26-/m1/s1
• InChIKey: JYQVXEKPJQQPDT-CDQKXVQXSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-5,8a-dimethyl-3H,3aH,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164244348
• PubChem CID: 16397090

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2700982
• LogD (pH = 7.4): 3.036832
• Log P: 3.7613513
• 摩尔折射率: 124.8298 cm^3
• 极化性: 47.873325 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds