N-[(8-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase编号: 599333
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1n2c(cc1CN1CCC3(OC(CNC(=O)C)CC3)CC1)CNCCC2
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H31N5O2/c1-15(25)21-13-18-3-4-19(26-18)5-9-23(10-6-19)14-16-11-17-12-20-7-2-8-24(17)22-16/h11,18,20H,2-10,12-14H2,1H3,(H,21,25)
• InChIKey: XBJAEERMYOGKAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.540607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.0311375
• LogD (pH = 7.4): -2.6689045
• Log P: -0.8368586
• 摩尔折射率: 111.9737 cm^3
• 极化性: 39.290977 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.29
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4