methyl 2-(N-methyl-1-{3-[(2-methylpropyl)amino]-5-(pyrrolidine-1-sulfonyl)phenyl}formamido)acetate

• ChemBase编号: 675337
• 分子式: C19H29N3O5S
• 平均质量: 411.51566
• 单一同位素质量: 411.18279204
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC(=O)OC)C)cc(c1)NCC(C)C)N1CCCC1
• Canonical SMILES: COC(=O)CN(C(=O)c1cc(NCC(C)C)cc(c1)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C19H29N3O5S/c1-14(2)12-20-16-9-15(19(24)21(3)13-18(23)27-4)10-17(11-16)28(25,26)22-7-5-6-8-22/h9-11,14,20H,5-8,12-13H2,1-4H3
• InChIKey: NOLADPOCWPHIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(N-methyl-1-{3-[(2-methylpropyl)amino]-5-(pyrrolidine-1-sulfonyl)phenyl}formamido)acetate
• IUPAC传统名: methyl 2-(N-methyl-1-{3-[(2-methylpropyl)amino]-5-(pyrrolidine-1-sulfonyl)phenyl}formamido)acetate
• 别名: methyl N-[3-(isobutylamino)-5-(1-pyrrolidinylsulfonyl)benzoyl]-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 19.863245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0698794
• LogD (pH = 7.4): 1.0713584
• Log P: 1.0713773
• 摩尔折射率: 109.2138 cm^3
• 极化性: 41.78085 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.38
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6