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

• ChemBase编号: 640842
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: C12C(C(=O)N(Cc3nc(sc3)C)C)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1csc(n1)C)C)CC
• InChI: InChI=1S/C21H29N3O3S/c1-5-14(6-2)9-24-12-21-8-7-16(27-21)17(18(21)20(24)26)19(25)23(4)10-15-11-28-13(3)22-15/h7-8,11,14,16-18H,5-6,9-10,12H2,1-4H3/t16-,17?,18?,21-/m0/s1
• InChIKey: CJYXLLAPOMRECR-RJPLPAITSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.376059
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.516199
• LogD (pH = 7.4): 1.5171691
• Log P: 1.5171815
• 摩尔折射率: 108.2528 cm^3
• 极化性: 41.88986 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.39
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7