(1S,9S)-11-{3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase编号: 197871
• 分子式: C30H45ClN2O3
• 平均质量: 517.1429
• 单一同位素质量: 516.31187099
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2c(cc(C(CC)(C)C)cc2)C(CC)(C)C)O)cccc1=O.Cl
• Canonical SMILES: CCC(c1cc(ccc1OCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O)C(CC)(C)C)(C)C.Cl
• InChI: InChI=1S/C30H44N2O3.ClH/c1-7-29(3,4)23-12-13-27(25(15-23)30(5,6)8-2)35-20-24(33)19-31-16-21-14-22(18-31)26-10-9-11-28(34)32(26)17-21;/h9-13,15,21-22,24,33H,7-8,14,16-20H2,1-6H3;1H
• InChIKey: UHPJPIHUQZBCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC传统名: (1S,9S)-11-{3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

登记号

• PubChem SID: 164253781
• PubChem CID: 52993839

理论计算性质

• Acid pKa: 14.079019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3108797
• LogD (pH = 7.4): 4.0766535
• Log P: 5.096159
• 摩尔折射率: 145.2715 cm^3
• 极化性: 55.741028 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds