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

• ChemBase编号: 318635
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: C12C(C(=O)N(Cc3ncncc3)C)[C@H]3O[C@]1(CN(C2=O)CCc1ccncc1)C=C3
• Canonical SMILES: CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccncc1)O2)Cc1ccncn1
• InChI: InChI=1S/C22H23N5O3/c1-26(12-16-5-10-24-14-25-16)20(28)18-17-2-7-22(30-17)13-27(21(29)19(18)22)11-6-15-3-8-23-9-4-15/h2-5,7-10,14,17-19H,6,11-13H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: JAUAHGYVWXQBHM-HXTDOEILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.37577
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.64248043
• LogD (pH = 7.4): -0.5279014
• Log P: -0.52616495
• 摩尔折射率: 109.5325 cm^3
• 极化性: 41.8836 Å^3
• 极化表面积: 88.52 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: 0
• Log P: -0.57
• LOG S: -0.88
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 6