N-[2-(3-phenylpyrrolidin-1-yl)ethyl]cyclopentanamine

• ChemBase编号: 425807
• 分子式: C17H26N2
• 平均质量: 258.40174
• 单一同位素质量: 258.20959884
• SMILES: N1(CC(CC1)c1ccccc1)CCNC1CCCC1
• Canonical SMILES: C1CCC(C1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C17H26N2/c1-2-6-15(7-3-1)16-10-12-19(14-16)13-11-18-17-8-4-5-9-17/h1-3,6-7,16-18H,4-5,8-14H2
• InChIKey: NVNMABOONBOTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]cyclopentanamine
• IUPAC传统名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]cyclopentanamine
• 别名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4314879
• LogD (pH = 7.4): 0.254651
• Log P: 3.0850422
• 摩尔折射率: 81.2333 cm^3
• 极化性: 32.165787 Å^3
• 极化表面积: 15.27 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: 2
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.19
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5