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

• ChemBase编号: 743702
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1n(cnn1)CC)C)C=C3)C1CCCCCC1
• Canonical SMILES: CCn1cnnc1CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)C
• InChI: InChI=1S/C22H31N5O3/c1-3-26-14-23-24-17(26)12-25(2)20(28)18-16-10-11-22(30-16)13-27(21(29)19(18)22)15-8-6-4-5-7-9-15/h10-11,14-16,18-19H,3-9,12-13H2,1-2H3/t16-,18?,19?,22-/m0/s1
• InChIKey: XQGYFMXDJJNPHI-PJJFEIACSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-cycloheptyl-N-[(4-ethyl-4H-1,2,4-triazol-3-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-cycloheptyl-N-[(4-ethyl-1,2,4-triazol-3-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-cycloheptyl-N-[(4-ethyl-4H-1,2,4-triazol-3-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

• Acid pKa: 16.354702
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33886105
• LogD (pH = 7.4): 0.33897814
• Log P: 0.33897963
• 摩尔折射率: 113.9382 cm^3
• 极化性: 43.010822 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.71
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5