8-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 459502
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(n(nc(c1)C)CCN(C)C)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: CN(CCn1nc(cc1C(=O)N1CCC2(CC1)CC(=O)N(C2)C)C)C
• InChI: InChI=1S/C18H29N5O2/c1-14-11-15(23(19-14)10-9-20(2)3)17(25)22-7-5-18(6-8-22)12-16(24)21(4)13-18/h11H,5-10,12-13H2,1-4H3
• InChIKey: DGGMKNSDSFIQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{2-[2-(dimethylamino)ethyl]-5-methylpyrazole-3-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-({1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5034547
• LogD (pH = 7.4): -1.7313316
• Log P: -0.7909112
• 摩尔折射率: 108.8824 cm^3
• 极化性: 36.899208 Å^3

Provided by Chembridge

• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: -1.23
• LOG S: -1.99