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

• ChemBase编号: 598841
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCCCn2nnc4c2cccc4)C=C3)CN(C1=O)C
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H21N5O3/c1-23-11-19-8-7-14(27-19)15(16(19)18(23)26)17(25)20-9-4-10-24-13-6-3-2-5-12(13)21-22-24/h2-3,5-8,14-16H,4,9-11H2,1H3,(H,20,25)/t14-,15-,16+,19-/m0/s1
• InChIKey: LDJCEWCONMUKNZ-GGXPGOJBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-N-[3-(1,2,3-benzotriazol-1-yl)propyl]-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (1R*,5S*,6R*,7S*)-N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.361042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.114348754
• LogD (pH = 7.4): -0.11434457
• Log P: -0.11434451
• 摩尔折射率: 108.8409 cm^3
• 极化性: 38.407814 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.46
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5