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

• ChemBase编号: 445594
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: n1n2c(cc1CN1CC3(CN(CC3)C)CCC1)CNCCC2
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H29N5/c1-20-9-5-17(13-20)4-2-7-21(14-17)12-15-10-16-11-18-6-3-8-22(16)19-15/h10,18H,2-9,11-14H2,1H3
• InChIKey: YFPVYUOIDVMNTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.61719
• LogD (pH = 7.4): -3.1018105
• Log P: 0.3385416
• 摩尔折射率: 101.7854 cm^3
• 极化性: 35.230118 Å^3
• 极化表面积: 36.33 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: -0.02
• LOG S: -0.39
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 2