(3S)-N,N-dimethyl-1-[2-(pyrrolidin-1-yl)benzoyl]azepan-3-amine

• ChemBase编号: 444668
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1ccccc1N1CCCC1)C
• InChI: InChI=1S/C19H29N3O/c1-20(2)16-9-5-6-14-22(15-16)19(23)17-10-3-4-11-18(17)21-12-7-8-13-21/h3-4,10-11,16H,5-9,12-15H2,1-2H3/t16-/m0/s1
• InChIKey: ZZUGKRZXSWGVJE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-[2-(pyrrolidin-1-yl)benzoyl]azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-[2-(pyrrolidin-1-yl)benzoyl]azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-(2-pyrrolidin-1-ylbenzoyl)azepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4870365
• LogD (pH = 7.4): 1.1073138
• Log P: 2.7138572
• 摩尔折射率: 96.7307 cm^3
• 极化性: 36.472176 Å^3
• 极化表面积: 26.79 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: 1.22
• LOG S: -2.54
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3