1-methyl-1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 821291
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1nn3c(c1)CNCC3)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)Cc1nn3c(c1)CNCC3)cccc2
• InChI: InChI=1S/C20H25N5O/c1-23-18-5-3-2-4-17(18)20(19(23)26)6-9-24(10-7-20)14-15-12-16-13-21-8-11-25(16)22-15/h2-5,12,21H,6-11,13-14H2,1H3
• InChIKey: QMWRVZCSWNHOAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8571436
• LogD (pH = 7.4): 0.17368077
• Log P: 0.81885064
• 摩尔折射率: 112.4515 cm^3
• 极化性: 38.959137 Å^3
• 极化表面积: 53.4 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: 0.13
• LOG S: -3.18
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2