(1R,7S)-3-(2-ethoxyethyl)-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 829512
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C12C(C(=O)N3Cc4c(n[nH]c4)CC3)[C@H]3O[C@]1(CN(C2=O)CCOCC)C=C3
• Canonical SMILES: CCOCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H24N4O4/c1-2-26-8-7-23-11-19-5-3-14(27-19)15(16(19)18(23)25)17(24)22-6-4-13-12(10-22)9-20-21-13/h3,5,9,14-16H,2,4,6-8,10-11H2,1H3,(H,20,21)/t14-,15?,16?,19-/m0/s1
• InChIKey: VDVMAYFNPLNMIQ-QAVIERHMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethoxyethyl)-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-(2-ethoxyethyl)-6-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(2-ethoxyethyl)-7-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.642926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79591435
• LogD (pH = 7.4): -0.79586095
• Log P: -0.79586
• 摩尔折射率: 98.391 cm^3
• 极化性: 37.32341 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.73
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5