(1S,4S)-2-[2-(4-chloro-2-methylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 721523
• 分子式: C15H20ClNO
• 平均质量: 265.7784
• 单一同位素质量: 265.12334195
• SMILES: N1([C@@H]2C[C@@H](C1)CC2)CCOc1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H20ClNO/c1-11-8-13(16)3-5-15(11)18-7-6-17-10-12-2-4-14(17)9-12/h3,5,8,12,14H,2,4,6-7,9-10H2,1H3/t12-,14-/m0/s1
• InChIKey: MRXDRWSUHFDNRD-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[2-(4-chloro-2-methylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[2-(4-chloro-2-methylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[2-(4-chloro-2-methylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5180049
• LogD (pH = 7.4): 2.0765977
• Log P: 3.7532582
• 摩尔折射率: 74.9385 cm^3
• 极化性: 29.425547 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.51
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4