(1R,5S,6R,7S)-N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 459616
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2c(nccc2)N(CC)CC)C=C3)CN(C1=O)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)[C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)CC
• InChI: InChI=1S/C20H26N4O3/c1-4-24(5-2)17-13(7-6-10-21-17)11-22-18(25)15-14-8-9-20(27-14)12-23(3)19(26)16(15)20/h6-10,14-16H,4-5,11-12H2,1-3H3,(H,22,25)/t14-,15-,16+,20-/m0/s1
• InChIKey: NJCCNNDHEVJZFK-MFCZKXCZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-N-{[2-(diethylamino)pyridin-3-yl]methyl}-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*,7R*,7aS*)-N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.231527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20667626
• LogD (pH = 7.4): 0.47046152
• Log P: 0.49518046
• 摩尔折射率: 103.3654 cm^3
• 极化性: 38.89535 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.96
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6