(1R,7S)-3-[(5-methylpyrazin-2-yl)methyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 782754
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C12C(C(=O)N3CCOCC3)[C@H]3O[C@]1(CN(C2=O)Cc1ncc(nc1)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ncc(nc1)C)O2)N1CCOCC1
• InChI: InChI=1S/C19H22N4O4/c1-12-8-21-13(9-20-12)10-23-11-19-3-2-14(27-19)15(16(19)18(23)25)17(24)22-4-6-26-7-5-22/h2-3,8-9,14-16H,4-7,10-11H2,1H3/t14-,15?,16?,19-/m0/s1
• InChIKey: LOKRTDNUEJEGDD-QAVIERHMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(5-methylpyrazin-2-yl)methyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-[(5-methylpyrazin-2-yl)methyl]-6-(morpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-[(5-methylpyrazin-2-yl)methyl]-7-(morpholin-4-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.335833
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9206067
• LogD (pH = 7.4): -1.9205918
• Log P: -1.9205916
• 摩尔折射率: 95.0097 cm^3
• 极化性: 36.812588 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.42
• LOG S: -1.2
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 3