4-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 407442
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCCCC3)CCC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1c[nH]c(=O)c2c1cccc2)N1CCCCC1
• InChI: InChI=1S/C20H23N3O3/c24-18-15-8-3-2-7-14(15)16(13-21-18)19(25)23-12-6-9-17(23)20(26)22-10-4-1-5-11-22/h2-3,7-8,13,17H,1,4-6,9-12H2,(H,21,24)/t17-/m0/s1
• InChIKey: SJSMFCGZBMQOIQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[(2S)-2-(piperidin-1-ylcarbonyl)pyrrolidin-1-yl]carbonyl}isoquinolin-1(2H)-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.580487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0422385
• LogD (pH = 7.4): 1.0422138
• Log P: 1.0422392
• 摩尔折射率: 98.1791 cm^3
• 极化性: 37.172127 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.47
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2