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

• ChemBase编号: 501592
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: C12C(C(=O)N(Cc3nocc3)C)[C@H]3O[C@]1(CN(C2=O)CCOc1ccccc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCOc1ccccc1)O2)N(Cc1nocc1)C
• InChI: InChI=1S/C22H23N3O5/c1-24(13-15-8-11-29-23-15)20(26)18-17-7-9-22(30-17)14-25(21(27)19(18)22)10-12-28-16-5-3-2-4-6-16/h2-9,11,17-19H,10,12-14H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: KDKXVDSCCIEOKD-HXTDOEILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.36336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6104784
• LogD (pH = 7.4): 0.6104785
• Log P: 0.6104785
• 摩尔折射率: 107.6517 cm^3
• 极化性: 41.26699 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -3.06
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7