(1S,2S,9S)-N-[3-(dimethylamino)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase编号: 585792
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4cc(N(C)C)ccc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: CN(c1cccc(c1)NC(=O)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1)C
• InChI: InChI=1S/C20H28N4O2/c1-22(2)17-6-3-5-16(10-17)21-20(26)23-11-14-9-15(13-23)18-7-4-8-19(25)24(18)12-14/h3,5-6,10,14-15,18H,4,7-9,11-13H2,1-2H3,(H,21,26)/t14?,15?,18-/m0/s1
• InChIKey: VPNOKMQDMIKGKL-JMLCCBQJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-N-[3-(dimethylamino)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• IUPAC传统名: (1S,2S,9S)-N-[3-(dimethylamino)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• 别名: (1S,2S,9S)-N-[3-(dimethylamino)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-11-carboxamide

理论计算性质

JChem

• Acid pKa: 13.30266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3869778
• LogD (pH = 7.4): 1.408154
• Log P: 1.4084313
• 摩尔折射率: 103.4679 cm^3
• 极化性: 38.609924 Å^3
• 极化表面积: 55.89 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: 2
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.9
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2