ethyl N-{[(2S,4S)-4-fluoro-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 498247
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)[C@@H](C[C@@H](C1)F)CNC(=O)OCC
• Canonical SMILES: CCOC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CN1CCc2c(C1)cccc2)F
• InChI: InChI=1S/C19H26FN3O3/c1-2-26-19(25)21-10-17-9-16(20)12-23(17)18(24)13-22-8-7-14-5-3-4-6-15(14)11-22/h3-6,16-17H,2,7-13H2,1H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: JZUUDIOMTQPHPS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{[(2S,4S)-4-fluoro-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: ethyl N-{[(2S,4S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}carbamate
• 别名: ethyl {[(2S,4S)-1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-4-fluoropyrrolidin-2-yl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 14.458642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21984966
• LogD (pH = 7.4): 1.13716
• Log P: 1.2798445
• 摩尔折射率: 96.2133 cm^3
• 极化性: 37.10094 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.76
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6