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

• ChemBase编号: 465215
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: C12C(C(=O)N(Cc3nc(sc3)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C21H22N4O3S/c1-13-23-15(11-29-13)10-24(2)19(26)17-16-5-6-21(28-16)12-25(20(27)18(17)21)9-14-4-3-7-22-8-14/h3-8,11,16-18H,9-10,12H2,1-2H3/t16-,17?,18?,21-/m0/s1
• InChIKey: COGOACLOJOBXQR-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-4-yl)methyl]-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-methyl-1,3-thiazol-4-yl)methyl]-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: 16.347858
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18271324
• LogD (pH = 7.4): -0.11048027
• Log P: -0.10945827
• 摩尔折射率: 107.7623 cm^3
• 极化性: 41.39214 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.86
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5