(1S)-2'-(2-methoxyethyl)-1'-oxo-N-(1-phenylethyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase编号: 224447
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCC2)C(=O)NC(c1ccccc1)C
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCC2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C25H30N2O3/c1-18(19-10-4-3-5-11-19)26-23(28)22-20-12-6-7-13-21(20)24(29)27(16-17-30-2)25(22)14-8-9-15-25/h3-7,10-13,18,22H,8-9,14-17H2,1-2H3,(H,26,28)
• InChIKey: GOYNHGUFRMNWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-2'-(2-methoxyethyl)-1'-oxo-N-(1-phenylethyl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC传统名: (1S)-2'-(2-methoxyethyl)-1'-oxo-N-(1-phenylethyl)-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

登记号

• PubChem SID: 164280357
• PubChem CID: 51052387

理论计算性质

• Acid pKa: 15.281222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4790525
• LogD (pH = 7.4): 3.4790554
• Log P: 3.4790554
• 摩尔折射率: 117.4219 cm^3
• 极化性: 45.288357 Å^3
• 极化表面积: 58.64 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