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

• ChemBase编号: 853828
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: C12C(C(=O)N(Cc3cscc3)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(Cc1cscc1)C
• InChI: InChI=1S/C21H21N3O3S/c1-23(10-15-5-8-28-12-15)19(25)17-16-4-6-21(27-16)13-24(20(26)18(17)21)11-14-3-2-7-22-9-14/h2-9,12,16-18H,10-11,13H2,1H3/t16-,17?,18?,21-/m0/s1
• InChIKey: NOWCSQLFPMPGPT-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-(thiophen-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-4-oxo-3-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-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-(3-thienylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.349897
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7353818
• LogD (pH = 7.4): 0.8066447
• Log P: 0.80765426
• 摩尔折射率: 105.7412 cm^3
• 极化性: 40.483658 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.99
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5