(1R,7S)-3-(4-fluoro-2-methylphenyl)-6-[4-(propan-2-yl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 451188
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCN(CC1)C(C)C)C=C3)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C23H28FN3O3/c1-14(2)25-8-10-26(11-9-25)21(28)19-18-6-7-23(30-18)13-27(22(29)20(19)23)17-5-4-16(24)12-15(17)3/h4-7,12,14,18-20H,8-11,13H2,1-3H3/t18-,19?,20?,23-/m0/s1
• InChIKey: LSWXUZOQJOSWKP-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(4-fluoro-2-methylphenyl)-6-[4-(propan-2-yl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-(4-fluoro-2-methylphenyl)-6-(4-isopropylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(4-fluoro-2-methylphenyl)-7-[(4-isopropylpiperazin-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.107385
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2369642
• LogD (pH = 7.4): 1.3901725
• Log P: 1.7305229
• 摩尔折射率: 111.8198 cm^3
• 极化性: 42.71693 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.62
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3