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

• ChemBase编号: 325139
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1cnccc1)C)C=C3)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C24H25N3O4/c1-26(14-17-3-2-11-25-13-17)22(29)20-19-8-10-24(31-19)15-27(23(30)21(20)24)18-6-4-16(5-7-18)9-12-28/h2-8,10-11,13,19-21,28H,9,12,14-15H2,1H3/t19-,20?,21?,24-/m0/s1
• InChIKey: RDSCUXIWOZCMNU-YOTFRABOSA-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-(pyridin-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-(pyridin-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-(pyridin-3-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.106842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40972352
• LogD (pH = 7.4): 0.48099843
• Log P: 0.4820091
• 摩尔折射率: 115.3713 cm^3
• 极化性: 44.18498 Å^3
• 极化表面积: 82.97 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: 1
• Log P: 0.47
• LOG S: -1.7
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6