5-[(adamantan-1-ylmethyl)(methyl)amino]-1-[(2-fluorophenyl)methyl]azepan-2-one

• ChemBase编号: 680921
• 分子式: C25H35FN2O
• 平均质量: 398.5566032
• 单一同位素质量: 398.27334197
• SMILES: N1(C(=O)CCC(N(CC23CC4CC(C3)CC(C2)C4)C)CC1)Cc1c(F)cccc1
• Canonical SMILES: CN(C1CCN(C(=O)CC1)Cc1ccccc1F)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H35FN2O/c1-27(17-25-13-18-10-19(14-25)12-20(11-18)15-25)22-6-7-24(29)28(9-8-22)16-21-4-2-3-5-23(21)26/h2-5,18-20,22H,6-17H2,1H3
• InChIKey: IGKFZHLJLMCVBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(adamantan-1-ylmethyl)(methyl)amino]-1-[(2-fluorophenyl)methyl]azepan-2-one
• IUPAC传统名: 5-[(adamantan-1-ylmethyl)(methyl)amino]-1-[(2-fluorophenyl)methyl]azepan-2-one
• 别名: 5-[(1-adamantylmethyl)(methyl)amino]-1-(2-fluorobenzyl)-2-azepanone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.58466476
• LogD (pH = 7.4): 1.0443817
• Log P: 4.075503
• 摩尔折射率: 114.7228 cm^3
• 极化性: 44.78359 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5