(3S)-4-{[3-(cyclopentyloxy)phenyl]methyl}-3-ethylmorpholine

• ChemBase编号: 732856
• 分子式: C18H27NO2
• 平均质量: 289.41248
• 单一同位素质量: 289.20417911
• SMILES: N1(Cc2cc(OC3CCCC3)ccc2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C18H27NO2/c1-2-16-14-20-11-10-19(16)13-15-6-5-9-18(12-15)21-17-7-3-4-8-17/h5-6,9,12,16-17H,2-4,7-8,10-11,13-14H2,1H3/t16-/m0/s1
• InChIKey: UMPXJSPXVHPCEW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[3-(cyclopentyloxy)phenyl]methyl}-3-ethylmorpholine
• IUPAC传统名: (3S)-4-{[3-(cyclopentyloxy)phenyl]methyl}-3-ethylmorpholine
• 别名: (3S)-4-[3-(cyclopentyloxy)benzyl]-3-ethylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1186454
• LogD (pH = 7.4): 3.6151233
• Log P: 3.8322701
• 摩尔折射率: 85.4944 cm^3
• 极化性: 33.869827 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.39
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5