methyl 1-{3-[(cyclopropylmethyl)amino]-5-(pyrrolidine-1-sulfonyl)benzoyl}piperidine-2-carboxylate

• ChemBase编号: 624907
• 分子式: C22H31N3O5S
• 平均质量: 449.56364
• 单一同位素质量: 449.19844211
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(C(=O)OC)CCCC2)cc(c1)NCC1CC1)N1CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1cc(NCC2CC2)cc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C22H31N3O5S/c1-30-22(27)20-6-2-3-11-25(20)21(26)17-12-18(23-15-16-7-8-16)14-19(13-17)31(28,29)24-9-4-5-10-24/h12-14,16,20,23H,2-11,15H2,1H3
• InChIKey: KBNWPIQYTPAETO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[(cyclopropylmethyl)amino]-5-(pyrrolidine-1-sulfonyl)benzoyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{3-[(cyclopropylmethyl)amino]-5-(pyrrolidine-1-sulfonyl)benzoyl}piperidine-2-carboxylate
• 别名: methyl 1-[3-[(cyclopropylmethyl)amino]-5-(1-pyrrolidinylsulfonyl)benzoyl]-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.81571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6686631
• LogD (pH = 7.4): 1.6699573
• Log P: 1.6699739
• 摩尔折射率: 119.2989 cm^3
• 极化性: 45.844563 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.14
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6