(3aR,8aR,9aR)-3-{[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 182920
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CC(N(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1C)CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C27H38N2O3/c1-18-7-6-10-27(3)15-25-22(14-24(18)27)23(26(30)32-25)17-28-11-12-29(19(2)16-28)20-8-5-9-21(13-20)31-4/h5,8-9,13,19,22-25H,1,6-7,10-12,14-17H2,2-4H3/t19?,22-,23?,24?,25-,27-/m1/s1
• InChIKey: QJALQDMFCVLXKM-ZQSPSSFWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238830
• PubChem CID: 71691856

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7558198
• LogD (pH = 7.4): 3.504873
• Log P: 4.6414394
• 摩尔折射率: 127.3261 cm^3
• 极化性: 49.955166 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

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds