methyl (2S,4R)-4-[4-(azepan-1-yl)-4-oxobutanamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 343787
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCC(=O)N1CCCCCC1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C17H29N3O4/c1-19-12-13(11-14(19)17(23)24-2)18-15(21)7-8-16(22)20-9-5-3-4-6-10-20/h13-14H,3-12H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: HUIIBWKKTOWFEZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[4-(azepan-1-yl)-4-oxobutanamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[4-(azepan-1-yl)-4-oxobutanamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-[(4-azepan-1-yl-4-oxobutanoyl)amino]-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.635818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8458472
• LogD (pH = 7.4): -0.25984314
• Log P: -0.24372517
• 摩尔折射率: 89.7992 cm^3
• 极化性: 35.339603 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.52
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6