(1R,7S)-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-3-(2-ethylbutyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 422367
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: C12C(C(=O)N3CC(n4nc(cc4C)C)C3)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CC(C1)n1nc(cc1C)C)CC
• InChI: InChI=1S/C23H32N4O3/c1-5-16(6-2)10-26-13-23-8-7-18(30-23)19(20(23)22(26)29)21(28)25-11-17(12-25)27-15(4)9-14(3)24-27/h7-9,16-20H,5-6,10-13H2,1-4H3/t18-,19?,20?,23-/m0/s1
• InChIKey: DVPUMGXXYZZRIP-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-3-(2-ethylbutyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-3-(2-ethylbutyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-2-(2-ethylbutyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.37463
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3754382
• LogD (pH = 7.4): 1.3780996
• Log P: 1.3781335
• 摩尔折射率: 124.9481 cm^3
• 极化性: 43.784924 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.39
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6