3-[({[4-(pyrrolidine-1-carbonyl)phenyl]methyl}amino)methyl]pyrrolidin-3-ol

• ChemBase编号: 830970
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(N1CCCC1)c1ccc(cc1)CNCC1(CCNC1)O
• Canonical SMILES: O=C(c1ccc(cc1)CNCC1(O)CNCC1)N1CCCC1
• InChI: InChI=1S/C17H25N3O2/c21-16(20-9-1-2-10-20)15-5-3-14(4-6-15)11-19-13-17(22)7-8-18-12-17/h3-6,18-19,22H,1-2,7-13H2
• InChIKey: VAWSQFODCNLDNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[4-(pyrrolidine-1-carbonyl)phenyl]methyl}amino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[({[4-(pyrrolidine-1-carbonyl)phenyl]methyl}amino)methyl]pyrrolidin-3-ol
• 别名: 3-({[4-(pyrrolidin-1-ylcarbonyl)benzyl]amino}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.02463
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.2956963
• LogD (pH = 7.4): -3.3332453
• Log P: 0.05284969
• 摩尔折射率: 87.1917 cm^3
• 极化性: 33.784668 Å^3
• 极化表面积: 64.6 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: 3
• Log P: -0.95
• LOG S: -1.91
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5