methyl N-{[(2S,4S)-4-fluoro-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 768689
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: N1(C(=O)c2cc3c(cc2OC)CCC3)[C@@H](C[C@@H](C1)F)CNC(=O)OC
• Canonical SMILES: COC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1cc2CCCc2cc1OC)F
• InChI: InChI=1S/C18H23FN2O4/c1-24-16-7-12-5-3-4-11(12)6-15(16)17(22)21-10-13(19)8-14(21)9-20-18(23)25-2/h6-7,13-14H,3-5,8-10H2,1-2H3,(H,20,23)/t13-,14-/m0/s1
• InChIKey: VRGPZYWCAKCVMO-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[(2S,4S)-4-fluoro-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: methyl N-{[(2S,4S)-4-fluoro-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]methyl}carbamate
• 别名: methyl ({(2S,4S)-4-fluoro-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]pyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 14.235383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9713651
• LogD (pH = 7.4): 1.9713651
• Log P: 1.9713651
• 摩尔折射率: 90.1284 cm^3
• 极化性: 34.183285 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.18
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5