(3aR,7aS)-5-methyl-2-[6-(piperidin-4-yl)pyrimidin-4-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 765531
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: N1(c2cc(ncn2)C2CCNCC2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)c1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C18H26N4/c1-13-2-3-15-10-22(11-16(15)8-13)18-9-17(20-12-21-18)14-4-6-19-7-5-14/h2,9,12,14-16,19H,3-8,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: GJBWXHMFRUXTPD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-[6-(piperidin-4-yl)pyrimidin-4-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-[6-(piperidin-4-yl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7962522
• LogD (pH = 7.4): -0.04062184
• Log P: 2.429779
• 摩尔折射率: 91.7701 cm^3
• 极化性: 34.48164 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.61
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2