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

• ChemBase编号: 448572
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C12C(C(=O)N3CCN(CC3)C)[C@H]3O[C@]1(CN(C2=O)CCc1ccncc1)C=C3
• Canonical SMILES: CN1CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccncc1)O2
• InChI: InChI=1S/C21H26N4O3/c1-23-10-12-24(13-11-23)19(26)17-16-2-6-21(28-16)14-25(20(27)18(17)21)9-5-15-3-7-22-8-4-15/h2-4,6-8,16-18H,5,9-14H2,1H3/t16-,17?,18?,21-/m0/s1
• InChIKey: NJTFTFVIMDSIDJ-RJPLPAITSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.37627
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1230538
• LogD (pH = 7.4): -0.6907245
• Log P: -0.56148
• 摩尔折射率: 104.8279 cm^3
• 极化性: 40.391014 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.65
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4