N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 602524
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(C(=O)CCC1)CC(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)CN1CCCC1=O
• InChI: InChI=1S/C22H37N3O3/c26-21-8-3-11-24(21)17-22(27)25(16-20-7-4-14-28-20)15-18-9-12-23(13-10-18)19-5-1-2-6-19/h18-20H,1-17H2
• InChIKey: RPQXITWKEATZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-(2-oxo-1-pyrrolidinyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.450571
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4314058
• LogD (pH = 7.4): -1.4774216
• Log P: 1.0231574
• 摩尔折射率: 109.7918 cm^3
• 极化性: 42.97754 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.36
• LOG S: -1.19
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7