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

• ChemBase编号: 661317
• 分子式: C22H21FN2O3S
• 平均质量: 412.4771432
• 单一同位素质量: 412.12569176
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1c(ccs1)C)C)C=C3)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C22H21FN2O3S/c1-13-8-10-29-17(13)11-24(2)20(26)18-16-7-9-22(28-16)12-25(21(27)19(18)22)15-5-3-14(23)4-6-15/h3-10,16,18-19H,11-12H2,1-2H3/t16-,18?,19?,22-/m0/s1
• InChIKey: HKTYEBCFFAQAAP-PJJFEIACSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.108351
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7473748
• LogD (pH = 7.4): 2.747374
• Log P: 2.7473748
• 摩尔折射率: 108.1048 cm^3
• 极化性: 40.9815 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.5
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4