(1R,5S,6R,7S)-3-(2-aminoethyl)-6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

• ChemBase编号: 704309
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [C@H]12[C@@H](C(=O)N3Cc4c([nH]cn4)CC3)[C@H]3O[C@]1(CN(C2=O)CCN)CC3
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H23N5O3/c18-4-6-22-8-17-3-1-12(25-17)13(14(17)16(22)24)15(23)21-5-2-10-11(7-21)20-9-19-10/h9,12-14H,1-8,18H2,(H,19,20)/t12-,13-,14+,17-/m0/s1
• InChIKey: IAUUGKNSLAQUIR-ZJOBFFGXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-(2-aminoethyl)-6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decan-4-one
• IUPAC传统名: (1R,5S,6R,7S)-3-(2-aminoethyl)-6-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decan-4-one
• 别名: (1R*,5S*,6R*,7S*)-3-(2-aminoethyl)-6-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]decan-4-one

理论计算性质

JChem

• Acid pKa: 12.445049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.0038366
• LogD (pH = 7.4): -4.289494
• Log P: -2.5322754
• 摩尔折射率: 89.051 cm^3
• 极化性: 34.71566 Å^3
• 极化表面积: 104.55 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: 5
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.94
• 极化表面积: 104.55 Å^2
• 可自由旋转的化学键: 3