(1s,4s)-4-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}cyclohexan-1-amine

• ChemBase编号: 826049
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(CC(c2cc3c(cc(cc3)OC)cc2)OCC1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C22H30N2O2/c1-25-21-9-6-17-12-19(5-4-18(17)13-21)22-15-24(10-11-26-22)14-16-2-7-20(23)8-3-16/h4-6,9,12-13,16,20,22H,2-3,7-8,10-11,14-15,23H2,1H3/t16-,20+,22?
• InChIKey: QJYRHBSHOUEVLB-YXUVOBDYSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}cyclohexan-1-amine
• 别名: (cis-4-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]methyl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4056337
• LogD (pH = 7.4): -0.3473761
• Log P: 3.2083976
• 摩尔折射率: 105.3308 cm^3
• 极化性: 42.946857 Å^3
• 极化表面积: 47.72 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.68
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 4