(1R,9R)-11-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 186351
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: c12[nH]c3c(c1CCNC2c1cc(CN2C[C@H]4c5n(c(=O)ccc5)C[C@H](C4)C2)c(cc1)OC)cccc3
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C30H32N4O2/c1-36-27-10-9-20(29-30-24(11-12-31-29)23-5-2-3-6-25(23)32-30)14-22(27)18-33-15-19-13-21(17-33)26-7-4-8-28(35)34(26)16-19/h2-10,14,19,21,29,31-32H,11-13,15-18H2,1H3
• InChIKey: OHFLJCKMHMASJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-11-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9R)-11-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164242261
• PubChem CID: 16396558

理论计算性质

• Acid pKa: 16.279617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5008411
• LogD (pH = 7.4): 0.93440014
• Log P: 3.0712368
• 摩尔折射率: 145.1032 cm^3
• 极化性: 56.08316 Å^3
• 极化表面积: 60.6 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

• 简要说明: 2 Isomers 1:1
• 分类: Derivatives & analogs of Natural Compounds