8-{[5-(furan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 597959
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12n(nc(c1)CN1CCC3(OC(=O)NC3)CC1)CCCN(C2)Cc1occc1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)Cc1nn2c(c1)CN(CCC2)Cc1ccco1
• InChI: InChI=1S/C20H27N5O3/c26-19-21-15-20(28-19)4-8-23(9-5-20)12-16-11-17-13-24(6-2-7-25(17)22-16)14-18-3-1-10-27-18/h1,3,10-11H,2,4-9,12-15H2,(H,21,26)
• InChIKey: DVUZECCORQXYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(furan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[5-(furan-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[5-(2-furylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.642124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5083332
• LogD (pH = 7.4): 0.0461302
• Log P: 0.3600863
• 摩尔折射率: 115.6718 cm^3
• 极化性: 40.245613 Å^3
• 极化表面积: 75.77 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: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.46
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 4