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

• ChemBase编号: 464772
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)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)C(C)C
• InChI: InChI=1S/C18H25N3O/c1-11(2)17-19-8-16(13(4)20-17)18(22)21-9-14-6-5-12(3)7-15(14)10-21/h5,8,11,14-15H,6-7,9-10H2,1-4H3/t14-,15+/m1/s1
• InChIKey: IXDZSXIWIHEFSO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6329825
• LogD (pH = 7.4): 2.6330948
• Log P: 2.6330962
• 摩尔折射率: 89.294 cm^3
• 极化性: 33.459812 Å^3
• 极化表面积: 46.09 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: 2.34
• LOG S: -3.38
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2