[(1S,5R)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propylcarbamate

• ChemBase编号: 185577
• 分子式: C23H31NO5
• 平均质量: 401.49594
• 单一同位素质量: 401.2202231
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1cc2c(OCO2)cc1)C)COC(=O)NCCC
• Canonical SMILES: CCCNC(=O)OC[C@@]12COC([C@H](C2C)C(=CC1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H31NO5/c1-5-8-24-22(25)27-12-23-11-26-21(20(16(23)4)14(2)9-15(23)3)17-6-7-18-19(10-17)29-13-28-18/h6-7,9-10,15-16,20-21H,5,8,11-13H2,1-4H3,(H,24,25)/t15?,16?,20-,21?,23-/m0/s1
• InChIKey: QQYMHNCFEOSDHC-HCRKDDGZSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,5R)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propylcarbamate
• IUPAC传统名: [(1S,5R)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propylcarbamate

登记号

• PubChem SID: 164241487
• PubChem CID: 16396341

理论计算性质

• Acid pKa: 15.712258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8564715
• LogD (pH = 7.4): 3.8564715
• Log P: 3.8564715
• 摩尔折射率: 109.6123 cm^3
• 极化性: 43.15626 Å^3
• 极化表面积: 66.02 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds