(1S,5R)-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 558738
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)Nc2cc(OCC(=C)C)ccc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: CC(=C)COc1cccc(c1)NC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C19H25N3O3/c1-13(2)12-25-17-8-4-6-15(9-17)21-19(24)22-10-14-5-3-7-16(11-22)20-18(14)23/h4,6,8-9,14,16H,1,3,5,7,10-12H2,2H3,(H,20,23)(H,21,24)/t14-,16+/m1/s1
• InChIKey: QHLWQRRYIAQTDQ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9387665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1202648
• LogD (pH = 7.4): 2.1202638
• Log P: 2.120265
• 摩尔折射率: 96.548 cm^3
• 极化性: 36.79455 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.33
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4