(1-{[2-(cyclopentyloxy)phenyl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 494271
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(Cc2c(OC3CCCC3)cccc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C17H26N2O/c18-11-14-9-10-19(12-14)13-15-5-1-4-8-17(15)20-16-6-2-3-7-16/h1,4-5,8,14,16H,2-3,6-7,9-13,18H2
• InChIKey: XMJXTTUVJYTRIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(cyclopentyloxy)phenyl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[2-(cyclopentyloxy)phenyl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[2-(cyclopentyloxy)benzyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9459066
• LogD (pH = 7.4): -0.7844792
• Log P: 2.3804398
• 摩尔折射率: 82.9771 cm^3
• 极化性: 32.879555 Å^3
• 极化表面积: 38.49 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: 1
• Log P: 2.61
• LOG S: -2.42
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 5