N-[2-(3-chlorophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 629740
• 分子式: C17H24ClNO2
• 平均质量: 309.83096
• 单一同位素质量: 309.14955669
• SMILES: C12(OCCC(C1)NCCc1cc(Cl)ccc1)CCOCC2
• Canonical SMILES: Clc1cccc(c1)CCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H24ClNO2/c18-15-3-1-2-14(12-15)4-8-19-16-5-9-21-17(13-16)6-10-20-11-7-17/h1-3,12,16,19H,4-11,13H2
• InChIKey: BACGHQAIYGVEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: N-[2-(3-chlorophenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95725465
• LogD (pH = 7.4): -0.40812135
• Log P: 2.2704415
• 摩尔折射率: 85.7064 cm^3
• 极化性: 33.82243 Å^3
• 极化表面积: 30.49 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.4
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 4