(3S)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethylazepan-3-amine

• ChemBase编号: 454968
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C19H29N3O/c1-14-17-11-16(23-4)8-9-18(17)20-19(14)13-22-10-6-5-7-15(12-22)21(2)3/h8-9,11,15,20H,5-7,10,12-13H2,1-4H3/t15-/m0/s1
• InChIKey: OLSADURMOBYBGE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethylazepan-3-amine
• IUPAC传统名: (3S)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethylazepan-3-amine
• 别名: (3S)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• Acid pKa: 17.04272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.71650195
• LogD (pH = 7.4): 0.7866361
• Log P: 3.2179337
• 摩尔折射率: 96.9004 cm^3
• 极化性: 38.773205 Å^3
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -2.95
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 4