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

• ChemBase编号: 465861
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)CCCn2nc(cc2C)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)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H27N3O/c1-13-6-7-16-11-20(12-17(16)9-13)18(22)5-4-8-21-15(3)10-14(2)19-21/h6,10,16-17H,4-5,7-9,11-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: RNUSEQYGHAZIOT-SJORKVTESA-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-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: (3aR*,7aS*)-2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-5-methyl-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): 1.8156365
• LogD (pH = 7.4): 1.8186597
• Log P: 1.8186983
• 摩尔折射率: 101.1398 cm^3
• 极化性: 34.108482 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: 3.42
• LOG S: -4.32
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4