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

• ChemBase编号: 567457
• 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(Cc1ncccc1)C)C=C3)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C24H25N3O4/c1-26(14-17-4-2-3-12-25-17)22(29)20-19-9-11-24(31-19)15-27(23(30)21(20)24)18-7-5-16(6-8-18)10-13-28/h2-9,11-12,19-21,28H,10,13-15H2,1H3/t19-,20?,21?,24-/m0/s1
• InChIKey: LRZFSNQLEDXJKH-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-2-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-2-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-2-ylmethyl)-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): 0.5457816
• LogD (pH = 7.4): 0.56325245
• Log P: 0.563481
• 摩尔折射率: 114.8491 cm^3
• 极化性: 44.185818 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