(1R)-N-[(4-methoxyphenyl)methyl]-1'-oxo-2'-(oxolan-2-ylmethyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase编号: 225818
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCc1ccc(cc1)OC)CCCC2)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1c2ccccc2C(=O)N(C21CCCC2)CC1CCCO1
• InChI: InChI=1S/C27H32N2O4/c1-32-20-12-10-19(11-13-20)17-28-25(30)24-22-8-2-3-9-23(22)26(31)29(18-21-7-6-16-33-21)27(24)14-4-5-15-27/h2-3,8-13,21,24H,4-7,14-18H2,1H3,(H,28,30)
• InChIKey: DWLUAXKUGSEILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-N-[(4-methoxyphenyl)methyl]-1'-oxo-2'-(oxolan-2-ylmethyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC传统名: (1R)-N-[(4-methoxyphenyl)methyl]-1'-oxo-2'-(oxolan-2-ylmethyl)-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

登记号

• PubChem SID: 164281728
• PubChem CID: 71753587

理论计算性质

• Acid pKa: 15.211244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3703682
• LogD (pH = 7.4): 3.3703735
• Log P: 3.3703737
• 摩尔折射率: 126.6775 cm^3
• 极化性: 48.920944 Å^3
• 极化表面积: 67.87 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