5-[(adamantan-1-ylmethyl)(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one

• ChemBase编号: 649572
• 分子式: C26H38N2O2
• 平均质量: 410.59212
• 单一同位素质量: 410.29332847
• SMILES: N1(C(=O)CCC(N(CC23CC4CC(C3)CC(C2)C4)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CCC1=O)N(CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C26H38N2O2/c1-27(18-26-14-20-11-21(15-26)13-22(12-20)16-26)23-5-8-25(29)28(10-9-23)17-19-3-6-24(30-2)7-4-19/h3-4,6-7,20-23H,5,8-18H2,1-2H3
• InChIKey: KVERCLHIURHGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(adamantan-1-ylmethyl)(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one
• IUPAC传统名: 5-[(adamantan-1-ylmethyl)(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one
• 别名: 5-[(1-adamantylmethyl)(methyl)amino]-1-(4-methoxybenzyl)-2-azepanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28429154
• LogD (pH = 7.4): 0.7440085
• Log P: 3.7751296
• 摩尔折射率: 120.9696 cm^3
• 极化性: 47.661667 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5