1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 728539
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H27N5O/c1-15-3-4-16-12-24(13-17(16)11-15)18(25)14-22-7-9-23(10-8-22)19-20-5-2-6-21-19/h2-3,5-6,16-17H,4,7-14H2,1H3/t16-,17+/m1/s1
• InChIKey: FQYCATWSGCSGAL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: (3aR*,7aS*)-5-methyl-2-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.57921726
• LogD (pH = 7.4): 1.2252575
• Log P: 1.244672
• 摩尔折射率: 100.1298 cm^3
• 极化性: 37.609768 Å^3
• 极化表面积: 52.57 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: 3.25
• LOG S: -4.46
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3