2-{1-[(1R,7S)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-6-yl]-N-methylformamido}-N-methylacetamide

• ChemBase编号: 592223
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: C12C(C(=O)N(CC(=O)NC)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: CNC(=O)CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccc(c1)OC)O2)C
• InChI: InChI=1S/C21H25N3O5/c1-22-16(25)11-23(2)19(26)17-15-7-8-21(29-15)12-24(20(27)18(17)21)10-13-5-4-6-14(9-13)28-3/h4-9,15,17-18H,10-12H2,1-3H3,(H,22,25)/t15-,17?,18?,21-/m0/s1
• InChIKey: GZQJLUMMJAQIFG-NSUOALMASA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1R,7S)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-6-yl]-N-methylformamido}-N-methylacetamide
• IUPAC传统名: 2-{1-[(1R,7S)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-6-yl]-N-methylformamido}-N-methylacetamide
• 别名: (1R*,7S*)-3-(3-methoxybenzyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.259807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74254286
• LogD (pH = 7.4): -0.74254286
• Log P: -0.74254286
• 摩尔折射率: 105.4464 cm^3
• 极化性: 40.5762 Å^3
• 极化表面积: 88.18 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: 1
• Log P: -0.01
• LOG S: -2.39
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6