methyl(pyridin-3-ylmethyl){spiro[2.4]heptan-1-ylmethyl}amine

• ChemBase编号: 369791
• 分子式: C15H22N2
• 平均质量: 230.34858
• 单一同位素质量: 230.17829871
• SMILES: C12(C(C1)CN(Cc1cnccc1)C)CCCC2
• Canonical SMILES: CN(CC1CC21CCCC2)Cc1cccnc1
• InChI: InChI=1S/C15H22N2/c1-17(11-13-5-4-8-16-10-13)12-14-9-15(14)6-2-3-7-15/h4-5,8,10,14H,2-3,6-7,9,11-12H2,1H3
• InChIKey: HLUSIVDWSUWUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyridin-3-ylmethyl){spiro[2.4]heptan-1-ylmethyl}amine
• IUPAC传统名: methyl(pyridin-3-ylmethyl){spiro[2.4]heptan-1-ylmethyl}amine
• 别名: N-methyl-1-(3-pyridinyl)-N-(spiro[2.4]hept-1-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7245266
• LogD (pH = 7.4): 0.85704494
• Log P: 2.490025
• 摩尔折射率: 70.8093 cm^3
• 极化性: 27.941872 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.19
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4