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

• ChemBase编号: 770641
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)N(CCn1ccnc1C)C
• InChI: InChI=1S/C22H25N5O3/c1-15-24-8-9-26(15)11-10-25(2)20(28)18-17-5-6-22(30-17)14-27(21(29)19(18)22)13-16-4-3-7-23-12-16/h3-9,12,17-19H,10-11,13-14H2,1-2H3/t17-,18?,19?,22-/m0/s1
• InChIKey: OWSIWMYAVPMACC-HXTDOEILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.354057
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7512314
• LogD (pH = 7.4): -0.90962607
• Log P: -0.6672691
• 摩尔折射率: 110.404 cm^3
• 极化性: 42.252766 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: -0.33
• LOG S: -1.46
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6