1-methyl-1'-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 565158
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1nn3c(c1)CNCCC3)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)Cc1nn3c(c1)CNCCC3)cccc2
• InChI: InChI=1S/C21H27N5O/c1-24-19-6-3-2-5-18(19)21(20(24)27)7-11-25(12-8-21)15-16-13-17-14-22-9-4-10-26(17)23-16/h2-3,5-6,13,22H,4,7-12,14-15H2,1H3
• InChIKey: IAJOXQWICXOZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-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): -3.8270907
• LogD (pH = 7.4): -0.6443213
• Log P: 0.87881035
• 摩尔折射率: 117.3169 cm^3
• 极化性: 40.801334 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: 0.52
• LOG S: -2.31
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2