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

• ChemBase编号: 434497
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)c2[nH]cc(c2)C)CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C18H28N4O3/c1-14-11-15(19-12-14)17(25)22-8-7-20(2)18(13-22)4-3-16(24)21(6-5-18)9-10-23/h11-12,19,23H,3-10,13H2,1-2H3
• InChIKey: FNMZVPHKPZEGFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.677678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6450982
• LogD (pH = 7.4): -0.9650902
• Log P: -0.54240024
• 摩尔折射率: 96.5605 cm^3
• 极化性: 36.66332 Å^3
• 极化表面积: 79.88 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: 4
• 质子供体: 2
• Log P: -1.3
• LOG S: -1.94
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 3