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

• ChemBase编号: 420413
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)c2c(nc(nc2)N2CCCCC2)C)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(nc1C)N1CCCCC1
• InChI: InChI=1S/C20H28N4O/c1-14-6-7-16-12-24(13-17(16)10-14)19(25)18-11-21-20(22-15(18)2)23-8-4-3-5-9-23/h6,11,16-17H,3-5,7-10,12-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: DNEILXZECPRSOH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-{[4-methyl-2-(1-piperidinyl)-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): 2.5580606
• LogD (pH = 7.4): 2.5588777
• Log P: 2.5588882
• 摩尔折射率: 101.9848 cm^3
• 极化性: 37.63173 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 3.59
• LOG S: -4.75
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2