(1R,9S)-11-(2-hydroxy-3-{2-methyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-9-yl}propyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase编号: 195318
• 分子式: C26H31ClN4O3
• 平均质量: 483.00234
• 单一同位素质量: 482.20846855
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O.Cl
• Canonical SMILES: OC(Cn1c2C(=O)N(C)CCc2c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C26H30N4O3.ClH/c1-27-10-9-21-20-5-2-3-6-23(20)30(25(21)26(27)33)16-19(31)15-28-12-17-11-18(14-28)22-7-4-8-24(32)29(22)13-17;/h2-8,17-19,31H,9-16H2,1H3;1H
• InChIKey: ADRLQMFVTGPXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-(2-hydroxy-3-{2-methyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-9-yl}propyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC传统名: (1R,9S)-11-(2-hydroxy-3-{2-methyl-1-oxo-3H,4H-pyrido[3,4-b]indol-9-yl}propyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

登记号

• PubChem SID: 164251228
• PubChem CID: 52993821

理论计算性质

• Acid pKa: 14.414743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2980027
• LogD (pH = 7.4): -0.6647235
• Log P: 0.85490036
• 摩尔折射率: 130.3166 cm^3
• 极化性: 49.550472 Å^3
• 极化表面积: 69.02 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

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