(1R,7S)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-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: 566580
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: C12C(C(=O)N(Cc3c(nns3)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(Cc1snnc1C)C
• InChI: InChI=1S/C20H21N5O3S/c1-12-15(29-23-22-12)10-24(2)18(26)16-14-5-6-20(28-14)11-25(19(27)17(16)20)9-13-4-3-7-21-8-13/h3-8,14,16-17H,9-11H2,1-2H3/t14-,16?,17?,20-/m0/s1
• InChIKey: SWZPZXDZUXJMLI-HPPGRZHZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-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-[(4-methyl-1,2,3-thiadiazol-5-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-[(4-methyl-1,2,3-thiadiazol-5-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: 16.34872
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19251384
• LogD (pH = 7.4): -0.121250086
• Log P: -0.12024046
• 摩尔折射率: 107.309 cm^3
• 极化性: 40.580452 Å^3
• 极化表面积: 88.52 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: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.17
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 5