(6-methylhept-5-en-2-yl)[4-(pyrrolidin-1-yl)butyl]amine

• ChemBase编号: 513092
• 分子式: C16H32N2
• 平均质量: 252.43868
• 单一同位素质量: 252.25654903
• SMILES: N1(CCCCNC(CCC=C(C)C)C)CCCC1
• Canonical SMILES: CC(CCC=C(C)C)NCCCCN1CCCC1
• InChI: InChI=1S/C16H32N2/c1-15(2)9-8-10-16(3)17-11-4-5-12-18-13-6-7-14-18/h9,16-17H,4-8,10-14H2,1-3H3
• InChIKey: VSADHVWZWDCLEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-methylhept-5-en-2-yl)[4-(pyrrolidin-1-yl)butyl]amine
• IUPAC传统名: (6-methylhept-5-en-2-yl)[4-(pyrrolidin-1-yl)butyl]amine
• 别名: (1,5-dimethyl-4-hexen-1-yl)[4-(1-pyrrolidinyl)butyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.3858964
• LogD (pH = 7.4): -2.3449602
• Log P: 3.319937
• 摩尔折射率: 82.6565 cm^3
• 极化性: 32.353016 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.05
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 9