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

• ChemBase编号: 483940
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1(C(C(=O)N2CCC3(OC(=O)N(C3)CCCN(C)C)CC2)C)ncc(c1)C
• Canonical SMILES: CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)C(n1ncc(c1)C)C)C
• InChI: InChI=1S/C19H31N5O3/c1-15-12-20-24(13-15)16(2)17(25)22-10-6-19(7-11-22)14-23(18(26)27-19)9-5-8-21(3)4/h12-13,16H,5-11,14H2,1-4H3
• InChIKey: TUXOHQHVLFAORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-[2-(4-methylpyrazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(dimethylamino)propyl]-8-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-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): -3.018275
• LogD (pH = 7.4): -1.5867015
• Log P: 0.30552396
• 摩尔折射率: 114.3477 cm^3
• 极化性: 39.736607 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: 1.24
• LOG S: -3.01
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6