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

• ChemBase编号: 818544
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: C12C(C(=O)N(Cc3n[nH]cc3)C)[C@H]3O[C@]1(CN(C2=O)CCNC(=O)C)C=C3
• Canonical SMILES: CC(=O)NCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C18H23N5O4/c1-11(24)19-7-8-23-10-18-5-3-13(27-18)14(15(18)17(23)26)16(25)22(2)9-12-4-6-20-21-12/h3-6,13-15H,7-10H2,1-2H3,(H,19,24)(H,20,21)/t13-,14?,15?,18-/m0/s1
• InChIKey: CXTRFVCWFHTSCW-HKLFFYFNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1590605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.072128
• LogD (pH = 7.4): -2.0720706
• Log P: -2.0720696
• 摩尔折射率: 96.7385 cm^3
• 极化性: 36.758625 Å^3
• 极化表面积: 107.63 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: 2
• Log P: -1.58
• LOG S: -0.3
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 6