3-[2-(dimethylamino)ethyl]-8-(3-hydroxypyridine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 629253
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ncccc1O)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C17H24N4O4/c1-19(2)10-11-21-12-17(25-16(21)24)5-8-20(9-6-17)15(23)14-13(22)4-3-7-18-14/h3-4,7,22H,5-6,8-12H2,1-2H3
• InChIKey: LJNITARPXPCBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(3-hydroxypyridine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(3-hydroxypyridine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(3-hydroxypyridin-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 7.47584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.13836
• LogD (pH = 7.4): -0.56296724
• Log P: -0.40467605
• 摩尔折射率: 91.6674 cm^3
• 极化性: 35.174248 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.25
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 4