3-[2-(dimethylamino)ethyl]-8-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 338946
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(C)C)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(C)C)C
• InChI: InChI=1S/C19H31N5O3/c1-5-8-24-13-16(15(2)20-24)17(25)22-9-6-19(7-10-22)14-23(18(26)27-19)12-11-21(3)4/h13H,5-12,14H2,1-4H3
• InChIKey: UISMZKKUEKZUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(3-methyl-1-propylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-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): -2.498315
• LogD (pH = 7.4): -0.74235076
• Log P: 0.3536787
• 摩尔折射率: 114.9829 cm^3
• 极化性: 39.45165 Å^3
• 极化表面积: 70.91 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: 0
• Log P: 0.72
• LOG S: -2.57
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6