4-[(2S)-1-{[2-(cyclopentyloxy)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 791496
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)([C@H]1N(Cc2c(OC3CCCC3)cccc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1ccccc1OC1CCCC1)N1CCOCC1
• InChI: InChI=1S/C21H30N2O3/c24-21(22-12-14-25-15-13-22)19-9-5-11-23(19)16-17-6-1-4-10-20(17)26-18-7-2-3-8-18/h1,4,6,10,18-19H,2-3,5,7-9,11-16H2/t19-/m0/s1
• InChIKey: YVBJGMSNJGOPHP-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-{[2-(cyclopentyloxy)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-{[2-(cyclopentyloxy)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[2-(cyclopentyloxy)benzyl]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7430091
• LogD (pH = 7.4): 2.3327532
• Log P: 2.6293194
• 摩尔折射率: 101.5381 cm^3
• 极化性: 39.86467 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.14
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5