(1S,9S)-11-({5-[(E)-N-{8-chloro-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}carboximidoyl]-2-methoxyphenyl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 189820
• 分子式: C30H27ClN6O3
• 平均质量: 555.02678
• 单一同位素质量: 554.18331643
• SMILES: c12c(ncn(c1=O)/N=C/c1cc(CN3C[C@H]4c5n(c(=O)ccc5)C[C@H](C4)C3)c(cc1)OC)c1c([nH]2)ccc(c1)Cl
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=N/n1cnc2c(c1=O)[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C30H27ClN6O3/c1-40-26-8-5-18(12-33-37-17-32-28-23-11-22(31)6-7-24(23)34-29(28)30(37)39)9-21(26)16-35-13-19-10-20(15-35)25-3-2-4-27(38)36(25)14-19/h2-9,11-12,17,19-20,34H,10,13-16H2,1H3/b33-12+
• InChIKey: AHOKFKJIYMRIMA-RVDKCFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-({5-[(E)-N-{8-chloro-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}carboximidoyl]-2-methoxyphenyl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-({5-[(E)-N-{8-chloro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl}carboximidoyl]-2-methoxyphenyl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164245730
• PubChem CID: 16397360

理论计算性质

• Acid pKa: 10.544066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2968243
• LogD (pH = 7.4): 2.0451956
• Log P: 3.1835487
• 摩尔折射率: 159.0081 cm^3
• 极化性: 58.893757 Å^3
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds