N-(4-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}phenyl)cyclopropanecarboxamide

• ChemBase编号: 562187
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)Cc2ccc(NC(=O)C3CC3)cc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cc1ccc(cc1)NC(=O)C1CC1
• InChI: InChI=1S/C19H23N3O3/c23-17-10-15-7-8-16(11-20-17)22(15)18(24)9-12-1-5-14(6-2-12)21-19(25)13-3-4-13/h1-2,5-6,13,15-16H,3-4,7-11H2,(H,20,23)(H,21,25)/t15-,16+/m1/s1
• InChIKey: VPORZBIFFXCJCZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}phenyl)cyclopropanecarboxamide
• IUPAC传统名: N-(4-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}phenyl)cyclopropanecarboxamide
• 别名: N-(4-{2-oxo-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]ethyl}phenyl)cyclopropanecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.88
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.39

JChem

• 摩尔折射率: 93.6587 cm^3
• 极化性: 35.71596 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.827729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.75444627
• LogD (pH = 7.4): 0.7544462
• Log P: 0.7544464