(1R,9S)-5-amino-3-(3-ethyl-1,2-oxazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

• ChemBase编号: 616848
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(c2onc(c2)CC)c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1onc(c1)CC)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C16H17N5O/c1-2-8-6-13(22-21-8)14-10(7-17)16(18)20-12-5-9-3-4-11(19-9)15(12)14/h6,9,11,19H,2-5H2,1H3,(H2,18,20)/t9-,11+/m0/s1
• InChIKey: QZYJGRPRLKCDHC-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(3-ethyl-1,2-oxazol-5-yl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-3-(3-ethyl-1,2-oxazol-5-yl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-(3-ethylisoxazol-5-yl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.112253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9278727
• LogD (pH = 7.4): -1.2743245
• Log P: 1.2942715
• 摩尔折射率: 83.1719 cm^3
• 极化性: 32.14578 Å^3
• 极化表面积: 100.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -1.84
• 极化表面积: 100.76 Å^2
• 可自由旋转的化学键: 2