(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-methylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 761770
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C12C(C(=O)N3CCN(CC3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: CN1CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2
• InChI: InChI=1S/C23H29N3O3/c1-15-4-5-17(12-16(15)2)13-26-14-23-7-6-18(29-23)19(20(23)22(26)28)21(27)25-10-8-24(3)9-11-25/h4-7,12,18-20H,8-11,13-14H2,1-3H3/t18-,19?,20?,23-/m0/s1
• InChIKey: LBRVNOQIRBHHBZ-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.348713
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.050907366
• LogD (pH = 7.4): 1.2668656
• Log P: 1.394374
• 摩尔折射率: 112.3122 cm^3
• 极化性: 42.960712 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: 2.48
• LOG S: -3.58
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3