3-{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}propanamide

• ChemBase编号: 710152
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3)C(=O)N(CCC(=O)N)C
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCC(=O)N)C
• InChI: InChI=1S/C21H25N3O5/c1-23(9-7-16(22)25)19(26)17-15-6-8-21(29-15)12-24(20(27)18(17)21)11-13-4-3-5-14(10-13)28-2/h3-6,8,10,15,17-18H,7,9,11-12H2,1-2H3,(H2,22,25)/t15-,17?,18?,21-/m0/s1
• InChIKey: YZOVDXGNJYZRRN-NSUOALMASA-N

名称和登记号

名称

• IUPAC标准名: 3-{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}propanamide
• IUPAC传统名: 3-{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}propanamide
• 别名: (1R*,7S*)-N-(3-amino-3-oxopropyl)-3-(3-methoxybenzyl)-N-methyl-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: 15.775745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72920626
• LogD (pH = 7.4): -0.7292062
• Log P: -0.7292062
• 摩尔折射率: 105.2491 cm^3
• 极化性: 40.5762 Å^3
• 极化表面积: 102.17 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -1.81
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7