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

• ChemBase编号: 491161
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)CCCn2c(ncc2)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)CCCn1ccnc1C
• InChI: InChI=1S/C17H25N3O/c1-13-5-6-15-11-20(12-16(15)10-13)17(21)4-3-8-19-9-7-18-14(19)2/h5,7,9,15-16H,3-4,6,8,10-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: UUYANNMUOWASRV-CVEARBPZSA-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]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: (3aR*,7aS*)-5-methyl-2-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.27526766
• LogD (pH = 7.4): 1.0431106
• Log P: 1.2881775
• 摩尔折射率: 84.7874 cm^3
• 极化性: 32.354267 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4