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

• ChemBase编号: 635581
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nocc1)C)C=C3)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ccon1)C
• InChI: InChI=1S/C22H23N3O5/c1-24(12-15-8-11-29-23-15)20(27)18-17-6-9-22(30-17)13-25(21(28)19(18)22)16-4-2-14(3-5-16)7-10-26/h2-6,8-9,11,17-19,26H,7,10,12-13H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: CCYMHXAZJLDZNJ-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-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-N-(1,2-oxazol-3-ylmethyl)-4-oxo-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-(isoxazol-3-ylmethyl)-N-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.106818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14569867
• LogD (pH = 7.4): 0.14569797
• Log P: 0.14569882
• 摩尔折射率: 108.448 cm^3
• 极化性: 41.122448 Å^3
• 极化表面积: 96.11 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.42
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6