N,N-dimethyl-4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}aniline

• ChemBase编号: 440575
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC2N(CCC1)CCC2
• Canonical SMILES: O=C(c1ccc(cc1)N(C)C)N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C17H25N3O/c1-18(2)15-8-6-14(7-9-15)17(21)20-12-4-11-19-10-3-5-16(19)13-20/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: WUKNCRLZLWYBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}aniline
• IUPAC传统名: N,N-dimethyl-4-{octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl}aniline
• 别名: 4-(hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl)-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6714779
• LogD (pH = 7.4): -0.5137668
• Log P: 1.751926
• 摩尔折射率: 87.4851 cm^3
• 极化性: 32.78347 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.91
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1