2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide

• ChemBase编号: 384377
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(CC(=O)N(CC2(CC2)CO)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: OCC1(CC1)CN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H29N3O3/c1-23(13-21(14-25)6-7-21)19(26)12-18-20(27)22-8-9-24(18)17-10-15-4-2-3-5-16(15)11-17/h2-5,17-18,25H,6-14H2,1H3,(H,22,27)
• InChIKey: QTSHGLMMZVCJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.24957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2271898
• LogD (pH = 7.4): 0.2602497
• Log P: 0.47132
• 摩尔折射率: 103.4297 cm^3
• 极化性: 40.179516 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.98
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6