(3aR,7aS)-5-methyl-2-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 420558
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)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)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H20N4O/c1-13-2-3-15-11-23(12-16(15)8-13)19(24)17-9-21-18(22-10-17)14-4-6-20-7-5-14/h2,4-7,9-10,15-16H,3,8,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: GRRIFCZHENNRAF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-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: 0
• LogD (pH = 5.5): 1.8543649
• LogD (pH = 7.4): 1.8562849
• Log P: 1.8563094
• 摩尔折射率: 104.1309 cm^3
• 极化性: 35.631718 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.88
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2