(1R,4S)-1,7,7-trimethyl-3-oxo-N-{1,8,15-triazatetracyclo[7.6.0.03,7.010,14]pentadeca-2,7,9,14-tetraen-2-yl}-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 423106
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n12c(nc3c(c1NC(=O)[C@@]14C(=O)O[C@@](C1(C)C)(CC4)C)CCC3)c1c(n2)CCC1
• Canonical SMILES: O=C1O[C@]2(C([C@@]1(CC2)C(=O)Nc1c2CCCc2nc2n1nc1c2CCC1)(C)C)C
• InChI: InChI=1S/C22H26N4O3/c1-20(2)21(3)10-11-22(20,19(28)29-21)18(27)24-17-12-6-4-8-14(12)23-16-13-7-5-9-15(13)25-26(16)17/h4-11H2,1-3H3,(H,24,27)/t21-,22+/m1/s1
• InChIKey: CPAKHFIOUXVXSY-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-1,7,7-trimethyl-3-oxo-N-{1,8,15-triazatetracyclo[7.6.0.0^3,^7.0^1^0,^1^4]pentadeca-2,7,9,14-tetraen-2-yl}-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-1,7,7-trimethyl-3-oxo-N-{1,8,15-triazatetracyclo[7.6.0.0^3,^7.0^1^0,^1^4]pentadeca-2,7,9,14-tetraen-2-yl}-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-N-(1,2,3,7,8,9-hexahydrocyclopenta[d]cyclopenta[3,4]pyrazolo[1,5-a]pyrimidin-6-yl)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.514025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4609885
• LogD (pH = 7.4): 3.4611156
• Log P: 3.4611204
• 摩尔折射率: 117.3093 cm^3
• 极化性: 40.627567 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.97
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 2