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

• ChemBase编号: 445655
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nnc(o1)CC)C)C=C3)C(C)(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2)C
• InChI: InChI=1S/C19H26N4O4/c1-6-12-20-21-13(26-12)9-22(5)16(24)14-11-7-8-19(27-11)10-23(18(2,3)4)17(25)15(14)19/h7-8,11,14-15H,6,9-10H2,1-5H3/t11-,14?,15?,19-/m0/s1
• InChIKey: HTYKRLDIWXJNPH-KHLYXUEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.54742205
• LogD (pH = 7.4): -0.54742193
• Log P: -0.54742193
• 摩尔折射率: 99.3055 cm^3
• 极化性: 37.438854 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.337652
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 0.95
• LOG S: -2.28
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0