9-(2-hydroxyethyl)-1-methyl-4-(pyridine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 587179
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)c2ccncc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccncc1
• InChI: InChI=1S/C18H26N4O3/c1-20-10-11-22(17(25)15-3-7-19-8-4-15)14-18(20)5-2-16(24)21(9-6-18)12-13-23/h3-4,7-8,23H,2,5-6,9-14H2,1H3
• InChIKey: YRSUDKYZMOYLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyethyl)-1-methyl-4-(pyridine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-hydroxyethyl)-1-methyl-4-(pyridine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-hydroxyethyl)-4-isonicotinoyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2966335
• LogD (pH = 7.4): -1.6450676
• Log P: -1.2733793
• 摩尔折射率: 94.7261 cm^3
• 极化性: 36.288506 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.03
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3