3-[1-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase编号: 401555
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: N1(C(=O)CC(C(=O)N2CCC(CC2)CCC(=O)Nc2cc3c(OCCO3)cc2)C1)C1CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C24H31N3O5/c28-22(25-18-2-5-20-21(14-18)32-12-11-31-20)6-1-16-7-9-26(10-8-16)24(30)17-13-23(29)27(15-17)19-3-4-19/h2,5,14,16-17,19H,1,3-4,6-13,15H2,(H,25,28)
• InChIKey: NXMTYTLMMRKOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC传统名: 3-[1-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• 别名: 3-{1-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-4-piperidinyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.302238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7824077
• LogD (pH = 7.4): 0.78240794
• Log P: 0.782408
• 摩尔折射率: 118.86 cm^3
• 极化性: 45.581406 Å^3
• 极化表面积: 88.18 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: 2.32
• LOG S: -3.82
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6