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

• ChemBase编号: 529337
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: C12C(C(=O)N(C3CCSCC3)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(C1CCSCC1)C
• InChI: InChI=1S/C21H25N3O3S/c1-23(15-5-9-28-10-6-15)19(25)17-16-4-7-21(27-16)13-24(20(26)18(17)21)12-14-3-2-8-22-11-14/h2-4,7-8,11,15-18H,5-6,9-10,12-13H2,1H3/t16-,17?,18?,21-/m0/s1
• InChIKey: QWDZLLZQLXAWDI-RJPLPAITSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.351568
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.083126605
• LogD (pH = 7.4): 0.15438983
• Log P: 0.15539944
• 摩尔折射率: 108.4759 cm^3
• 极化性: 41.925663 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.89
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4