1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(dimethylamino)-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 598397
• 分子式: C18H23FN2O
• 平均质量: 302.3864232
• 单一同位素质量: 302.17944159
• SMILES: N1(C(=O)C(c2cc(F)ccc2)N(C)C)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: CN(C(C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)c1cccc(c1)F)C
• InChI: InChI=1S/C18H23FN2O/c1-20(2)17(13-8-5-9-16(19)10-13)18(22)21-11-14-6-3-4-7-15(14)12-21/h3-5,8-10,14-15,17H,6-7,11-12H2,1-2H3/t14-,15+,17?
• InChIKey: KVNGYUOWBWZRPO-FKEKPDDDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(dimethylamino)-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
• 别名: 1-(3-fluorophenyl)-2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1221228
• LogD (pH = 7.4): 2.4541345
• Log P: 2.5869265
• 摩尔折射率: 87.2632 cm^3
• 极化性: 33.107178 Å^3
• 极化表面积: 23.55 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: 3.52
• LOG S: -4.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3