(3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)methyl N-phenylcarbamate

• ChemBase编号: 183379
• 分子式: C21H29NO2
• 平均质量: 327.46046
• 单一同位素质量: 327.21982917
• SMILES: C12=C(CC(C(C1)COC(=O)Nc1ccccc1)C)CCCC2(C)C
• Canonical SMILES: O=C(Nc1ccccc1)OCC1CC2=C(CC1C)CCCC2(C)C
• InChI: InChI=1S/C21H29NO2/c1-15-12-16-8-7-11-21(2,3)19(16)13-17(15)14-24-20(23)22-18-9-5-4-6-10-18/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3,(H,22,23)
• InChIKey: KAQLIWBOUVGKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)methyl N-phenylcarbamate
• IUPAC传统名: (3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl N-phenylcarbamate

登记号

• PubChem SID: 164239289
• PubChem CID: 3108041

理论计算性质

• Acid pKa: 13.04455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.3688283
• LogD (pH = 7.4): 5.3688273
• Log P: 5.3688283
• 摩尔折射率: 98.9423 cm^3
• 极化性: 38.15084 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds