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

• ChemBase编号: 729077
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: C12C(C(=O)N(Cc3n(ccn3)C)C3CC3)[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(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C23H25N5O3/c1-26-10-9-25-18(26)13-28(16-4-5-16)21(29)19-17-6-7-23(31-17)14-27(22(30)20(19)23)12-15-3-2-8-24-11-15/h2-3,6-11,16-17,19-20H,4-5,12-14H2,1H3/t17-,19?,20?,23-/m0/s1
• InChIKey: CGPAZGQKWGFPHX-AFIMQMJHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)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-cyclopropyl-N-[(1-methylimidazol-2-yl)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-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)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: 16.336208
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9496986
• LogD (pH = 7.4): -0.34752047
• Log P: -0.32885063
• 摩尔折射率: 113.0251 cm^3
• 极化性: 43.36377 Å^3
• 极化表面积: 80.56 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: 0
• Log P: -0.13
• LOG S: -1.81
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6