N-cyclopropyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase编号: 764439
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC2CC2)CCC1)CC1OCCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)NC1CC1
• InChI: InChI=1S/C22H27N3O4/c26-20(23-15-8-9-15)14-4-2-10-24(12-14)18-7-1-6-17-19(18)22(28)25(21(17)27)13-16-5-3-11-29-16/h1,6-7,14-16H,2-5,8-13H2,(H,23,26)
• InChIKey: QMGGCTZYBAEVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.066514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5550092
• LogD (pH = 7.4): 1.5550476
• Log P: 1.5550481
• 摩尔折射率: 109.0528 cm^3
• 极化性: 40.81494 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.65
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5