N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 340001
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: N1(C(=O)CCC1)CC(=O)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)CN1CCCC1=O
• InChI: InChI=1S/C26H37N3O3/c30-25-8-3-11-28(25)19-26(31)29(18-24-7-4-14-32-24)17-20-9-12-27(13-10-20)23-15-21-5-1-2-6-22(21)16-23/h1-2,5-6,20,23-24H,3-4,7-19H2
• InChIKey: XLVSJYRTVZRHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-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): -1.6099303
• LogD (pH = 7.4): -0.3438449
• Log P: 1.7812454
• 摩尔折射率: 125.726 cm^3
• 极化性: 48.72493 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: 2.87
• LOG S: -2.4
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7