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

• ChemBase编号: 479087
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(CCc1nc(on1)C)C)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C22H30N4O4/c1-14-23-17(24-30-14)10-12-25(2)20(27)18-16-9-11-22(29-16)13-26(21(28)19(18)22)15-7-5-3-4-6-8-15/h9,11,15-16,18-19H,3-8,10,12-13H2,1-2H3/t16-,18?,19?,22-/m0/s1
• InChIKey: MGLGVEXPCNPTLC-PJJFEIACSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.364313
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2640088
• LogD (pH = 7.4): 1.2640089
• Log P: 1.2640089
• 摩尔折射率: 111.0618 cm^3
• 极化性: 42.216373 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.13
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5