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

• ChemBase编号: 766765
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: C12C(C(=O)N(Cc3ncncc3)C)[C@H]3O[C@]1(CN(C2=O)CCN1CCCCC1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCN1CCCCC1)O2)N(Cc1ccncn1)C
• InChI: InChI=1S/C22H29N5O3/c1-25(13-16-6-8-23-15-24-16)20(28)18-17-5-7-22(30-17)14-27(21(29)19(18)22)12-11-26-9-3-2-4-10-26/h5-8,15,17-19H,2-4,9-14H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: YVEAUIOWHSOBAJ-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-4-oxo-3-[2-(piperidin-1-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-(piperidin-1-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-piperidin-1-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: 16.369911
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1590834
• LogD (pH = 7.4): -1.3866701
• Log P: -0.45261618
• 摩尔折射率: 112.4829 cm^3
• 极化性: 43.19289 Å^3
• 极化表面积: 78.87 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: 0.14
• LOG S: -2.26
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6