N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 860216
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: c1(n(ccn1)C)CN(C1CC1)CC1CC(OCC1)(C)C
• Canonical SMILES: Cn1ccnc1CN(C1CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C16H27N3O/c1-16(2)10-13(6-9-20-16)11-19(14-4-5-14)12-15-17-7-8-18(15)3/h7-8,13-14H,4-6,9-12H2,1-3H3
• InChIKey: STJQVIXNGIGYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6370638
• LogD (pH = 7.4): 1.0200062
• Log P: 1.6775181
• 摩尔折射率: 81.3409 cm^3
• 极化性: 31.760466 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.47
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5