2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide

• ChemBase编号: 373042
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C(=O)(NC1(CN2CCOCC2)CCCC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(NC1(CCCC1)CN1CCOCC1)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H30N2O2/c24-20(15-18-8-7-17-5-1-2-6-19(17)18)22-21(9-3-4-10-21)16-23-11-13-25-14-12-23/h1-2,5-6,18H,3-4,7-16H2,(H,22,24)
• InChIKey: QWEYGMDDELZXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.76713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2782596
• LogD (pH = 7.4): 2.709866
• Log P: 2.8876255
• 摩尔折射率: 99.8695 cm^3
• 极化性: 39.115314 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.87
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5