2-ethoxy-1-[1-(hydroxymethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase编号: 330307
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: N1(C(=O)COCC)CC(C2(CC1)CCN(Cc1nc(c[nH]1)C)CC2)CO
• Canonical SMILES: CCOCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C19H32N4O3/c1-3-26-14-18(25)23-9-6-19(16(11-23)13-24)4-7-22(8-5-19)12-17-20-10-15(2)21-17/h10,16,24H,3-9,11-14H2,1-2H3,(H,20,21)
• InChIKey: KORMPCPVQSCEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-[1-(hydroxymethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 2-ethoxy-1-[1-(hydroxymethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• 别名: {3-(ethoxyacetyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.993735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3063498
• LogD (pH = 7.4): -1.4778899
• Log P: -0.93932307
• 摩尔折射率: 100.9393 cm^3
• 极化性: 39.138016 Å^3
• 极化表面积: 81.69 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: 2
• Log P: -0.08
• LOG S: -3.1
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6