[(1R,9R)-4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-(propan-2-yl)carbamate

• ChemBase编号: 185095
• 分子式: C20H35NO3
• 平均质量: 337.4968
• 单一同位素质量: 337.26169399
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCCC)C)COC(=O)NC(C)C
• Canonical SMILES: CCCCC1OC[C@@]2([C@H](C1C(=CC2C)C)C)COC(=O)NC(C)C
• InChI: InChI=1S/C20H35NO3/c1-7-8-9-17-18-14(4)10-15(5)20(11-23-17,16(18)6)12-24-19(22)21-13(2)3/h10,13,15-18H,7-9,11-12H2,1-6H3,(H,21,22)/t15?,16-,17?,18?,20-/m1/s1
• InChIKey: CTQMHZOSXPTAQT-PKAOKKRLSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,9R)-4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-(propan-2-yl)carbamate
• IUPAC传统名: [(1R,9R)-4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-isopropylcarbamate

登记号

• PubChem SID: 164241005
• PubChem CID: 16396180

理论计算性质

• Acid pKa: 15.566997
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.171285
• LogD (pH = 7.4): 4.171285
• Log P: 4.171285
• 摩尔折射率: 97.6022 cm^3
• 极化性: 38.457527 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 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