(1S)-2'-(2-methoxyethyl)-4'-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-one

• ChemBase编号: 225829
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCC2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H30N2O3/c1-31-17-16-28-24(29)22-11-5-4-10-21(22)23(26(28)13-6-7-14-26)25(30)27-15-12-19-8-2-3-9-20(19)18-27/h2-5,8-11,23H,6-7,12-18H2,1H3
• InChIKey: OWKFPAFAXUSTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-2'-(2-methoxyethyl)-4'-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-one
• IUPAC传统名: (1S)-4'-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2'-(2-methoxyethyl)-4'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-one

登记号

• PubChem SID: 164281739
• PubChem CID: 71753598

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3260422
• LogD (pH = 7.4): 3.3260448
• Log P: 3.326045
• 摩尔折射率: 121.2094 cm^3
• 极化性: 46.398617 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 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