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

• ChemBase编号: 628615
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC2(OC(=O)N(C2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C21H29N5O2/c1-24(2)12-13-26-16-21(28-20(26)27)8-10-25(11-9-21)15-18-14-22-23-19(18)17-6-4-3-5-7-17/h3-7,14H,8-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: IRICYTRJIVARFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8394902
• LogD (pH = 7.4): -0.33407712
• Log P: 1.8957821
• 摩尔折射率: 110.3379 cm^3
• 极化性: 43.68087 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.82
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 6