(1s,4s)-4-({ethyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)cyclohexan-1-amine

• ChemBase编号: 754401
• 分子式: C15H31N3
• 平均质量: 253.42674
• 单一同位素质量: 253.25179801
• SMILES: N1(CCN(C[C@@H]2CC[C@H](N)CC2)CC)CCCC1
• Canonical SMILES: CCN(C[C@@H]1CC[C@@H](CC1)N)CCN1CCCC1
• InChI: InChI=1S/C15H31N3/c1-2-17(11-12-18-9-3-4-10-18)13-14-5-7-15(16)8-6-14/h14-15H,2-13,16H2,1H3/t14-,15+
• InChIKey: WOTMVPQFCSFPBW-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-({ethyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-({ethyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)cyclohexan-1-amine
• 别名: [(cis-4-aminocyclohexyl)methyl]ethyl(2-pyrrolidin-1-ylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.5497904
• LogD (pH = 7.4): -3.9678206
• Log P: 1.5921024
• 摩尔折射率: 79.3688 cm^3
• 极化性: 31.516497 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -1.79
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6