2-[2-(dimethylamino)ethyl]-9-(1-methyl-1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 393530
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nn(cc1)C)C(=O)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2ccn(n2)C)CCC1=O)C
• InChI: InChI=1S/C18H29N5O2/c1-20(2)12-13-23-14-18(6-4-16(23)24)7-10-22(11-8-18)17(25)15-5-9-21(3)19-15/h5,9H,4,6-8,10-14H2,1-3H3
• InChIKey: RRODFAKTICGCBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(1-methyl-1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(1-methylpyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8665419
• LogD (pH = 7.4): -1.1112268
• Log P: -0.01186351
• 摩尔折射率: 108.6424 cm^3
• 极化性: 36.98017 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: -1.46
• LOG S: -1.8
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4