(3S)-1-[4-(dimethylamino)naphthalene-1-carbonyl]-N,N-dimethylazepan-3-amine

• ChemBase编号: 845573
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: C(=O)(N1C[C@@H](N(C)C)CCCC1)c1c2c(c(cc1)N(C)C)cccc2
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1ccc(c2c1cccc2)N(C)C)C
• InChI: InChI=1S/C21H29N3O/c1-22(2)16-9-7-8-14-24(15-16)21(25)19-12-13-20(23(3)4)18-11-6-5-10-17(18)19/h5-6,10-13,16H,7-9,14-15H2,1-4H3/t16-/m0/s1
• InChIKey: YHFSCILEOJNCKM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[4-(dimethylamino)naphthalene-1-carbonyl]-N,N-dimethylazepan-3-amine
• IUPAC传统名: (3S)-1-[4-(dimethylamino)naphthalene-1-carbonyl]-N,N-dimethylazepan-3-amine
• 别名: (3S)-1-[4-(dimethylamino)-1-naphthoyl]-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.087008014
• LogD (pH = 7.4): 1.6908702
• Log P: 3.2975366
• 摩尔折射率: 105.6399 cm^3
• 极化性: 41.071796 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: 2.86
• LOG S: -4.12
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3