methyl N-{[(2S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 500755
• 分子式: C16H21FN2O3S
• 平均质量: 340.4129432
• 单一同位素质量: 340.12569176
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)OC)scc2c1CCCC2
• Canonical SMILES: COC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1scc2c1CCCC2)F
• InChI: InChI=1S/C16H21FN2O3S/c1-22-16(21)18-7-12-6-11(17)8-19(12)15(20)14-13-5-3-2-4-10(13)9-23-14/h9,11-12H,2-8H2,1H3,(H,18,21)/t11-,12-/m0/s1
• InChIKey: BEYDRWSXQYOTLN-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[(2S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: methyl N-{[(2S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-2-yl]methyl}carbamate
• 别名: methyl {[(2S,4S)-4-fluoro-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)pyrrolidin-2-yl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 14.267315
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4864864
• LogD (pH = 7.4): 2.4864864
• Log P: 2.4864864
• 摩尔折射率: 85.1561 cm^3
• 极化性: 32.215443 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.63
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4