2-{4-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3-methyl-2-oxopiperazin-1-yl}acetic acid

• ChemBase编号: 337213
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(=O)c2oc(c(c2)CN2CCCC2)CC)C(C(=O)N(CC(=O)O)CC1)C
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCN(C(=O)C1C)CC(=O)O
• InChI: InChI=1S/C19H27N3O5/c1-3-15-14(11-20-6-4-5-7-20)10-16(27-15)19(26)22-9-8-21(12-17(23)24)18(25)13(22)2/h10,13H,3-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: PQXZTDRSWHVACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3-methyl-2-oxopiperazin-1-yl}acetic acid
• IUPAC传统名: {4-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3-methyl-2-oxopiperazin-1-yl}acetic acid
• 别名: {4-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]-3-methyl-2-oxopiperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3590868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.336024
• LogD (pH = 7.4): -2.3937302
• Log P: -2.3360765
• 摩尔折射率: 99.3878 cm^3
• 极化性: 37.626804 Å^3
• 极化表面积: 94.3 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: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.38
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6