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

• ChemBase编号: 188309
• 分子式: C27H37ClN2O2
• 平均质量: 457.04788
• 单一同位素质量: 456.25435611
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCN(c2c(c(ccc2)C)C)CC1.Cl
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1C)C)C=C1[C@](C2)(C)CCC=C1C.Cl
• InChI: InChI=1S/C27H36N2O2.ClH/c1-18-7-5-9-24(20(18)3)29-13-11-28(12-14-29)17-22-21-15-23-19(2)8-6-10-27(23,4)16-25(21)31-26(22)30;/h5,7-9,15,21-22,25H,6,10-14,16-17H2,1-4H3;1H/t21-,22?,25-,27-;/m1./s1
• InChIKey: YMTMTFFPTFVKFA-DGSZTGFFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244219
• PubChem CID: 52993589

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2176974
• LogD (pH = 7.4): 3.9887772
• Log P: 4.9458656
• 摩尔折射率: 128.449 cm^3
• 极化性: 48.897007 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds