1'-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase编号: 524913
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: C(=O)(N1CCC2(c3c(CC2)cccc3)CC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C23H22N4O/c28-22(19-15-25-21(26-16-19)18-5-3-11-24-14-18)27-12-9-23(10-13-27)8-7-17-4-1-2-6-20(17)23/h1-6,11,14-16H,7-10,12-13H2
• InChIKey: DARSEYBIQWERBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• 别名: 1'-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0557735
• LogD (pH = 7.4): 3.0639827
• Log P: 3.0640886
• 摩尔折射率: 119.348 cm^3
• 极化性: 41.71395 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.19
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2