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

• ChemBase编号: 642370
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OC)Nc1c(CN(C2CCCCC2)C)cccc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccccc1CN(C1CCCCC1)C)C
• InChI: InChI=1S/C21H34N4O2/c1-24-14-19(20(15-24)27-3)23-21(26)22-18-12-8-7-9-16(18)13-25(2)17-10-5-4-6-11-17/h7-9,12,17,19-20H,4-6,10-11,13-15H2,1-3H3,(H2,22,23,26)/t19-,20-/m0/s1
• InChIKey: ANXVCNHSAXLJKN-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.069184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.72309
• LogD (pH = 7.4): 0.4285738
• Log P: 2.7614322
• 摩尔折射率: 110.4853 cm^3
• 极化性: 42.567608 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 2.68
• LOG S: -4.22
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6