(1R,7S)-3-[(5-methylpyrazin-2-yl)methyl]-6-[3-(pyridin-3-yl)azetidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 642114
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: C12C(C(=O)N3CC(C3)c3cnccc3)[C@H]3O[C@]1(CN(C2=O)Cc1ncc(nc1)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cnc(cn1)C)O2)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C23H23N5O3/c1-14-7-26-17(9-25-14)12-28-13-23-5-4-18(31-23)19(20(23)22(28)30)21(29)27-10-16(11-27)15-3-2-6-24-8-15/h2-9,16,18-20H,10-13H2,1H3/t18-,19?,20?,23-/m0/s1
• InChIKey: LOLCOOQTVSPLDG-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(5-methylpyrazin-2-yl)methyl]-6-[3-(pyridin-3-yl)azetidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-[(5-methylpyrazin-2-yl)methyl]-6-[3-(pyridin-3-yl)azetidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-[(5-methylpyrazin-2-yl)methyl]-7-[(3-pyridin-3-ylazetidin-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.340046
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.502839
• LogD (pH = 7.4): -1.4194056
• Log P: -1.4182012
• 摩尔折射率: 111.1861 cm^3
• 极化性: 42.92121 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.33
• LOG S: -1.28
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4