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

• ChemBase编号: 560008
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nn3c(c1)CNCCC3)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H25N5O2/c1-19-12-16(23-15(19)22)3-7-20(8-4-16)11-13-9-14-10-17-5-2-6-21(14)18-13/h9,17H,2-8,10-12H2,1H3
• InChIKey: IMMZQDZGRFUFIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.905175
• LogD (pH = 7.4): -1.9671391
• Log P: -0.58400536
• 摩尔折射率: 98.2703 cm^3
• 极化性: 33.779217 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -1.38
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2