8-[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 739651
• 分子式: C17H26ClN5O3
• 平均质量: 383.87304
• 单一同位素质量: 383.1724174
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1CCC2(OC(=O)N(C2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)Cn1cc(c(n1)C)Cl)C
• InChI: InChI=1S/C17H26ClN5O3/c1-13-14(18)10-23(19-13)11-15(24)21-6-4-17(5-7-21)12-22(16(25)26-17)9-8-20(2)3/h10H,4-9,11-12H2,1-3H3
• InChIKey: FURDIPQSSNNDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.953206
• LogD (pH = 7.4): -1.1972361
• Log P: -0.10120656
• 摩尔折射率: 109.3435 cm^3
• 极化性: 38.019096 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.38
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5