N-[(4-{[(2S,5R)-5-(1,4-oxazepan-4-ylmethyl)oxolan-2-yl]methyl}phenyl)methyl]cyclopropanamine

• ChemBase编号: 324233
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: O1[C@@H](CN2CCCOCC2)CC[C@H]1Cc1ccc(CNC2CC2)cc1
• Canonical SMILES: O1CCCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc(cc1)CNC1CC1
• InChI: InChI=1S/C21H32N2O2/c1-10-23(11-13-24-12-1)16-21-9-8-20(25-21)14-17-2-4-18(5-3-17)15-22-19-6-7-19/h2-5,19-22H,1,6-16H2/t20-,21+/m0/s1
• InChIKey: DBUKLLUQUAUCRZ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{[(2S,5R)-5-(1,4-oxazepan-4-ylmethyl)oxolan-2-yl]methyl}phenyl)methyl]cyclopropanamine
• IUPAC传统名: N-[(4-{[(2S,5R)-5-(1,4-oxazepan-4-ylmethyl)oxolan-2-yl]methyl}phenyl)methyl]cyclopropanamine
• 别名: N-(4-{[(2S*,5R*)-5-(1,4-oxazepan-4-ylmethyl)tetrahydrofuran-2-yl]methyl}benzyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4694893
• LogD (pH = 7.4): -0.5902912
• Log P: 2.5470326
• 摩尔折射率: 101.6797 cm^3
• 极化性: 40.12972 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.98
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 7