(1s,4s)-N-{3-[ethyl(methyl)amino]-2-methylpropyl}-4-hydroxycyclohexane-1-carboxamide

• ChemBase编号: 387357
• 分子式: C14H28N2O2
• 平均质量: 256.38432
• 单一同位素质量: 256.21507815
• SMILES: C(=O)(NCC(CN(CC)C)C)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: CCN(CC(CNC(=O)[C@@H]1CC[C@@H](CC1)O)C)C
• InChI: InChI=1S/C14H28N2O2/c1-4-16(3)10-11(2)9-15-14(18)12-5-7-13(17)8-6-12/h11-13,17H,4-10H2,1-3H3,(H,15,18)/t11?,12-,13+
• InChIKey: BZJNLPRYYFPLBH-YHWZYXNKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-{3-[ethyl(methyl)amino]-2-methylpropyl}-4-hydroxycyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-N-{3-[ethyl(methyl)amino]-2-methylpropyl}-4-hydroxycyclohexane-1-carboxamide
• 别名: cis-N-{3-[ethyl(methyl)amino]-2-methylpropyl}-4-hydroxycyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.222094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6021328
• LogD (pH = 7.4): -1.531759
• Log P: 0.8349072
• 摩尔折射率: 74.2838 cm^3
• 极化性: 29.139677 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 0.55
• LOG S: -1.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6