N-[(2,2-dimethyloxan-4-yl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine

• ChemBase编号: 699459
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N(C1CC1)(CC1CC(OCC1)(C)C)Cc1ncccc1
• Canonical SMILES: CC1(C)OCCC(C1)CN(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C17H26N2O/c1-17(2)11-14(8-10-20-17)12-19(16-6-7-16)13-15-5-3-4-9-18-15/h3-5,9,14,16H,6-8,10-13H2,1-2H3
• InChIKey: FAGHJQPDSNDAEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4428007
• LogD (pH = 7.4): 1.3198702
• Log P: 2.362945
• 摩尔折射率: 81.4833 cm^3
• 极化性: 32.298306 Å^3
• 极化表面积: 25.36 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: 2.32
• LOG S: -0.88
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5