5-[1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 751157
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: s1c(C2N(CC3CC3)CCC2)ccc1C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNC(=O)c1ccc(s1)C1CCCN1CC1CC1
• InChI: InChI=1S/C19H27N3O3S/c23-18(20-8-11-21-10-2-12-25-19(21)24)17-7-6-16(26-17)15-3-1-9-22(15)13-14-4-5-14/h6-7,14-15H,1-5,8-13H2,(H,20,23)
• InChIKey: OIQLDYFTZZTKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(cyclopropylmethyl)-2-pyrrolidinyl]-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.936211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0450478
• LogD (pH = 7.4): 0.63494366
• Log P: 2.0336864
• 摩尔折射率: 101.2133 cm^3
• 极化性: 38.899044 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.36
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7