2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]ethan-1-one

• ChemBase编号: 572922
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cn1nc(cc1N)C)ccc(c3)OC
• InChI: InChI=1S/C19H24N4O4/c1-12-5-17(20)23(21-12)8-18(25)22-7-15-14-4-3-13(26-2)6-16(14)27-11-19(15,9-22)10-24/h3-6,15,24H,7-11,20H2,1-2H3/t15-,19-/m1/s1
• InChIKey: VVISOOOKZNDVDS-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]ethanone
• 别名: [(3aS*,9bS*)-2-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8223722
• LogD (pH = 7.4): -0.79982114
• Log P: -0.7995259
• 摩尔折射率: 110.3986 cm^3
• 极化性: 37.97452 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.54
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 4