4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 728818
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H29N3O3/c25-18-13-17(21(27-18)7-1-2-8-21)20(26)23-10-5-16(6-11-23)19-22-9-12-24(19)14-15-3-4-15/h9,12,15-17H,1-8,10-11,13-14H2
• InChIKey: GHMBXSPLGYBAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.267427
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0452812
• LogD (pH = 7.4): 1.695116
• Log P: 1.7256336
• 摩尔折射率: 100.3428 cm^3
• 极化性: 39.291965 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4