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

• ChemBase编号: 572714
• 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(Cc1nc(no1)C)CC)C=C3)C1CCCCCC1
• Canonical SMILES: CCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)Cc1onc(n1)C
• InChI: InChI=1S/C22H30N4O4/c1-3-25(12-17-23-14(2)24-30-17)20(27)18-16-10-11-22(29-16)13-26(21(28)19(18)22)15-8-6-4-5-7-9-15/h10-11,15-16,18-19H,3-9,12-13H2,1-2H3/t16-,18?,19?,22-/m0/s1
• InChIKey: SUPSAPMVJOUIQR-PJJFEIACSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-cycloheptyl-N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-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-cycloheptyl-N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-cycloheptyl-N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-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: 16.349024
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4230125
• LogD (pH = 7.4): 1.4230126
• Log P: 1.4230126
• 摩尔折射率: 111.111 cm^3
• 极化性: 42.215134 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: 2.35
• LOG S: -3.13
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5