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

• ChemBase编号: 411950
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(C(=O)Cn2c(ncc2)c2ccccc2)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)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C20H23N3O/c1-15-7-8-17-12-23(13-18(17)11-15)19(24)14-22-10-9-21-20(22)16-5-3-2-4-6-16/h2-7,9-10,17-18H,8,11-14H2,1H3/t17-,18+/m1/s1
• InChIKey: CPWSZWXFBCIKRO-MSOLQXFVSA-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]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2-phenylimidazol-1-yl)ethanone
• 别名: (3aR*,7aS*)-5-methyl-2-[(2-phenyl-1H-imidazol-1-yl)acetyl]-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): 2.1018517
• LogD (pH = 7.4): 2.6455252
• Log P: 2.6642091
• 摩尔折射率: 105.9939 cm^3
• 极化性: 37.18916 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: 3.25
• LOG S: -4.32
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3