N-[2-(cyclohex-1-en-1-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 462029
• 分子式: C17H29NO2
• 平均质量: 279.41766
• 单一同位素质量: 279.21982917
• SMILES: C12(OCCC(C1)NCCC1=CCCCC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCC1=CCCCC1
• InChI: InChI=1S/C17H29NO2/c1-2-4-15(5-3-1)6-10-18-16-7-11-20-17(14-16)8-12-19-13-9-17/h4,16,18H,1-3,5-14H2
• InChIKey: PASYKMPXOJSWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: (2-cyclohex-1-en-1-ylethyl)1,9-dioxaspiro[5.5]undec-4-ylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5076228
• LogD (pH = 7.4): -1.1973591
• Log P: 1.7285812
• 摩尔折射率: 82.807 cm^3
• 极化性: 32.525707 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: 3.0
• LOG S: -3.65
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 4