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

• ChemBase编号: 613258
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1noc(c1)C)C)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1noc(c1)C)C)CC
• InChI: InChI=1S/C20H27N3O4/c1-5-14(6-2)23-11-20-8-7-15(26-20)16(17(20)19(23)25)18(24)22(4)10-13-9-12(3)27-21-13/h7-9,14-17H,5-6,10-11H2,1-4H3/t15-,16?,17?,20-/m0/s1
• InChIKey: CHSDQCSDDJDPEG-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-3-(pentan-3-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-3-(pentan-3-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(1-ethylpropyl)-N-methyl-N-[(5-methylisoxazol-3-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: 16.356636
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98441666
• LogD (pH = 7.4): 0.98441803
• Log P: 0.98441803
• 摩尔折射率: 100.4646 cm^3
• 极化性: 38.27586 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.4
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6