[3-(dimethylamino)propyl][(3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)methyl]amine

• ChemBase编号: 180784
• 分子式: C19H36N2
• 平均质量: 292.50254
• 单一同位素质量: 292.28784916
• SMILES: C12=C(CC(C(C1)CNCCCN(C)C)C)CCCC2(C)C
• Canonical SMILES: CN(CCCNCC1CC2=C(CC1C)CCCC2(C)C)C
• InChI: InChI=1S/C19H36N2/c1-15-12-16-8-6-9-19(2,3)18(16)13-17(15)14-20-10-7-11-21(4)5/h15,17,20H,6-14H2,1-5H3
• InChIKey: YKGNLEQTTOPKRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(dimethylamino)propyl][(3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)methyl]amine
• IUPAC传统名: [3-(dimethylamino)propyl][(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl]amine

登记号

• PubChem SID: 164236694
• PubChem CID: 3732278

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.368632
• LogD (pH = 7.4): -0.4195386
• Log P: 3.4243066
• 摩尔折射率: 93.9756 cm^3
• 极化性: 37.15085 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds