8-{5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-yl}-1,4-dioxa-8-azaspiro[4.5]decane

• ChemBase编号: 499735
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(=O)c2cnc(N3CCC4(CC3)OCCO4)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C22H34N4O3/c1-4-19-16-25(11-12-26(19)17(2)3)21(27)18-5-6-20(23-15-18)24-9-7-22(8-10-24)28-13-14-29-22/h5-6,15,17,19H,4,7-14,16H2,1-3H3
• InChIKey: MVIBFCPVSVVOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-yl}-1,4-dioxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)pyridin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
• 别名: 8-{5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-2-pyridinyl}-1,4-dioxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.54087305
• LogD (pH = 7.4): 2.3436427
• Log P: 2.9794576
• 摩尔折射率: 113.5731 cm^3
• 极化性: 43.602818 Å^3
• 极化表面积: 58.14 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: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.41
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 2