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

• ChemBase编号: 598993
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: C12C(C(=O)N(Cc3noc(c3)C3CC3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)N(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C23H24N4O4/c1-26(12-16-9-18(31-25-16)15-4-5-15)21(28)19-17-6-7-23(30-17)13-27(22(29)20(19)23)11-14-3-2-8-24-10-14/h2-3,6-10,15,17,19-20H,4-5,11-13H2,1H3/t17-,19?,20?,23-/m0/s1
• InChIKey: VXRXNZOQERKOAZ-AFIMQMJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.347786
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.024286905
• LogD (pH = 7.4): 0.095550634
• Log P: 0.09656026
• 摩尔折射率: 111.8983 cm^3
• 极化性: 42.559456 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.95
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6