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

• ChemBase编号: 642672
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1oncc1)C)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N(Cc1ccno1)C
• InChI: InChI=1S/C21H27N3O4/c1-23(12-15-9-11-22-28-15)19(25)17-16-8-10-21(27-16)13-24(20(26)18(17)21)14-6-4-2-3-5-7-14/h8-11,14,16-18H,2-7,12-13H2,1H3/t16-,17?,18?,21-/m0/s1
• InChIKey: YEDAFWIYYNEURO-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-cycloheptyl-N-methyl-N-(1,2-oxazol-5-ylmethyl)-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-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-cycloheptyl-N-(isoxazol-5-ylmethyl)-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: 16.355865
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0487969
• LogD (pH = 7.4): 1.0487974
• Log P: 1.0487974
• 摩尔折射率: 103.1144 cm^3
• 极化性: 39.466633 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.45
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4