(1s,4s)-4-({cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}methyl)cyclohexan-1-amine

• ChemBase编号: 393118
• 分子式: C16H26N2S
• 平均质量: 278.45604
• 单一同位素质量: 278.18166984
• SMILES: c1(CN(C2CC2)C[C@@H]2CC[C@H](N)CC2)c(ccs1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C16H26N2S/c1-12-8-9-19-16(12)11-18(15-6-7-15)10-13-2-4-14(17)5-3-13/h8-9,13-15H,2-7,10-11,17H2,1H3/t13-,14+
• InChIKey: ABABLRMNRQKYIQ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-({cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}methyl)cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-({cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}methyl)cyclohexan-1-amine
• 别名: [(cis-4-aminocyclohexyl)methyl]cyclopropyl[(3-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.0569456
• LogD (pH = 7.4): -1.8308098
• Log P: 3.427193
• 摩尔折射率: 82.815 cm^3
• 极化性: 32.596325 Å^3
• 极化表面积: 29.26 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: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.85
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 5