(3aR,7aS)-2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 647344
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)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)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H27N3O/c1-15-4-7-20-13-24(14-21(20)10-15)22(26)19-8-5-18(6-9-19)12-25-17(3)11-16(2)23-25/h4-6,8-9,11,20-21H,7,10,12-14H2,1-3H3/t20-,21+/m1/s1
• InChIKey: LCMJFRKIVTWLGC-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-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): 3.1943288
• LogD (pH = 7.4): 3.197062
• Log P: 3.197097
• 摩尔折射率: 117.4696 cm^3
• 极化性: 39.72286 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.49
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3