4-cyclopentyl-3-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 543937
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: C1(CC(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C25H36N4O2/c30-24(18-23-25(31)26-10-13-29(23)21-8-3-4-9-21)28-12-5-11-27(14-15-28)22-16-19-6-1-2-7-20(19)17-22/h1-2,6-7,21-23H,3-5,8-18H2,(H,26,31)
• InChIKey: GNUFODYHBBQMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-cyclopentyl-3-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-cyclopentyl-3-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.249066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0824103
• LogD (pH = 7.4): 0.23971118
• Log P: 1.8552942
• 摩尔折射率: 122.6436 cm^3
• 极化性: 47.717 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -1.85
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4