9-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 467115
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1n2c(cc1CN1CC3(OCC1)CCCC3)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C16H26N4O/c1-2-5-16(4-1)13-19(8-9-21-16)12-14-10-15-11-17-6-3-7-20(15)18-14/h10,17H,1-9,11-13H2
• InChIKey: CFGQMPVABCRQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-6-oxa-9-azaspiro[4.5]decane
• 别名: 2-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7620912
• LogD (pH = 7.4): -0.42987064
• Log P: 0.8507294
• 摩尔折射率: 94.3811 cm^3
• 极化性: 32.547737 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -0.46
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 2