2-[1-(diphenylmethyl)azetidine-3-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 225194
• 分子式: C28H30N2O3
• 平均质量: 442.5494
• 单一同位素质量: 442.22564283
• SMILES: N1(CC(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H30N2O3/c1-32-25-15-22-13-14-29(17-23(22)16-26(25)33-2)28(31)24-18-30(19-24)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,15-16,24,27H,13-14,17-19H2,1-2H3
• InChIKey: WFQXZWBPSUZNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(diphenylmethyl)azetidine-3-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(diphenylmethyl)azetidine-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164281104
• PubChem CID: 56723750

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7917614
• LogD (pH = 7.4): 3.5586028
• Log P: 4.2840996
• 摩尔折射率: 130.2196 cm^3
• 极化性: 50.56574 Å^3
• 极化表面积: 42.01 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