(1R,3S,4R,8R,10R,14S)-5-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase编号: 193469
• 分子式: C26H35ClN2O3
• 平均质量: 459.0207
• 单一同位素质量: 458.23362067
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cc(Cl)ccc1C)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C26H35ClN2O3/c1-16-6-7-18(27)13-20(16)29-11-9-28(10-12-29)15-19-22-21(31-24(19)30)14-25(3)8-4-5-17(2)26(25)23(22)32-26/h6-7,13,17,19,21-23H,4-5,8-12,14-15H2,1-3H3/t17-,19?,21+,22+,23-,25+,26-/m0/s1
• InChIKey: QCVIXAABXULAPJ-PVSKNVOPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC传统名: (1R,3S,4R,8R,10R,14S)-5-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

登记号

• PubChem SID: 164249379
• PubChem CID: 16398106

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3975124
• LogD (pH = 7.4): 4.16482
• Log P: 4.894658
• 摩尔折射率: 125.7163 cm^3
• 极化性: 49.43123 Å^3
• 极化表面积: 42.01 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

• 分类: Rare Derivatives of Natural Compounds