methyl 5-({[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]carbamoyl}amino)-2-chlorobenzoate

• ChemBase编号: 363292
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: c1(C(=O)OC)c(ccc(NC(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)c1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C17H23ClN4O3/c1-21-5-6-22-9-12(7-13(22)10-21)20-17(24)19-11-3-4-15(18)14(8-11)16(23)25-2/h3-4,8,12-13H,5-7,9-10H2,1-2H3,(H2,19,20,24)/t12-,13-/m0/s1
• InChIKey: VSMOHUKJMDCNOB-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]carbamoyl}amino)-2-chlorobenzoate
• IUPAC传统名: methyl 5-({[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]carbamoyl}amino)-2-chlorobenzoate
• 别名: methyl 2-chloro-5-[({[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.168312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4639932
• LogD (pH = 7.4): 0.2344253
• Log P: 1.5823414
• 摩尔折射率: 97.6305 cm^3
• 极化性: 37.184746 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.33
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4