1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

• ChemBase编号: 793684
• 分子式: C20H31FN4O
• 平均质量: 362.4847432
• 单一同位素质量: 362.24818985
• SMILES: C(=O)(Nc1c(CN(C2CCCCC2)C)cccc1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Nc1ccccc1CN(C1CCCCC1)C
• InChI: InChI=1S/C20H31FN4O/c1-25(18-8-3-2-4-9-18)14-15-7-5-6-10-19(15)24-20(26)23-13-17-11-16(21)12-22-17/h5-7,10,16-18,22H,2-4,8-9,11-14H2,1H3,(H2,23,24,26)/t16-,17-/m0/s1
• InChIKey: XONIDLJZKHVUKG-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• IUPAC传统名: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• 别名: N-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-N'-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.105326
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.6300695
• LogD (pH = 7.4): -0.66003084
• Log P: 2.6863093
• 摩尔折射率: 103.6127 cm^3
• 极化性: 39.715004 Å^3
• 极化表面积: 56.4 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: 3
• 质子供体: 3
• Log P: 2.81
• LOG S: -4.24
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 6