8-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 623803
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: n1n2c(cc1CN1CCC3(OC(=O)OC3)CC1)CNCCC2
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H22N4O3/c20-14-21-11-15(22-14)2-6-18(7-3-15)10-12-8-13-9-16-4-1-5-19(13)17-12/h8,16H,1-7,9-11H2
• InChIKey: JWQTUBDJHAAINR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -5.242197
• LogD (pH = 7.4): -1.8866587
• Log P: -0.07852081
• 摩尔折射率: 91.4238 cm^3
• 极化性: 31.514578 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -1.04
• LOG S: 0.46
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1