(3aR,5R,8aR,9aR)-3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one hydrochloride

• ChemBase编号: 191053
• 分子式: C27H39ClN2O3
• 平均质量: 475.06316
• 单一同位素质量: 474.2649208
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2c(c(ccc2)C)C)CC1.Cl
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1C)C)CC1[C@](C2)(C)CCC[C@]21OC2.Cl
• InChI: InChI=1S/C27H38N2O3.ClH/c1-18-6-4-7-22(19(18)2)29-12-10-28(11-13-29)16-21-20-14-24-26(3,15-23(20)32-25(21)30)8-5-9-27(24)17-31-27;/h4,6-7,20-21,23-24H,5,8-17H2,1-3H3;1H/t20-,21?,23-,24?,26-,27+;/m1./s1
• InChIKey: ZJBVILRLGNMGNU-LNTYERHNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one hydrochloride
• IUPAC传统名: (3aR,5R,8aR,9aR)-3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one hydrochloride

登记号

• PubChem SID: 164246963
• PubChem CID: 52993710

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.868653
• LogD (pH = 7.4): 3.6418602
• Log P: 4.5566106
• 摩尔折射率: 126.4647 cm^3
• 极化性: 49.327057 Å^3
• 极化表面积: 45.31 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