5-[(adamantan-1-ylmethyl)(methyl)amino]-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]azepan-2-one

• ChemBase编号: 408010
• 分子式: C26H35ClN2O3
• 平均质量: 459.0207
• 单一同位素质量: 458.23362067
• SMILES: N1(C(=O)CCC(N(CC23CC4CC(C3)CC(C2)C4)C)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(C1CCN(C(=O)CC1)Cc1cc2OCOc2cc1Cl)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C26H35ClN2O3/c1-28(15-26-11-17-6-18(12-26)8-19(7-17)13-26)21-2-3-25(30)29(5-4-21)14-20-9-23-24(10-22(20)27)32-16-31-23/h9-10,17-19,21H,2-8,11-16H2,1H3
• InChIKey: OTXHGPNDXGZJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(adamantan-1-ylmethyl)(methyl)amino]-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]azepan-2-one
• IUPAC传统名: 5-[(adamantan-1-ylmethyl)(methyl)amino]-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]azepan-2-one
• 别名: 5-[(1-adamantylmethyl)(methyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-azepanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66924095
• LogD (pH = 7.4): 1.1289579
• Log P: 4.160079
• 摩尔折射率: 125.0781 cm^3
• 极化性: 49.47149 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.07
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5