(1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(1H-pyrazol-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 335217
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1n[nH]cc1)C)C=C3)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cc[nH]n1)C
• InChI: InChI=1S/C22H24N4O4/c1-25(12-15-7-10-23-24-15)20(28)18-17-6-9-22(30-17)13-26(21(29)19(18)22)16-4-2-14(3-5-16)8-11-27/h2-7,9-10,17-19,27H,8,11-13H2,1H3,(H,23,24)/t17-,18?,19?,22-/m0/s1
• InChIKey: CQEPWQRAXIDQIR-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(1H-pyrazol-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(1H-pyrazol-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-[4-(2-hydroxyethyl)phenyl]-N-methyl-1-oxo-N-(1H-pyrazol-3-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.07202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08527905
• LogD (pH = 7.4): 0.08533576
• Log P: 0.08533741
• 摩尔折射率: 110.6934 cm^3
• 极化性: 41.919678 Å^3
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.28
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 6