6-methyl-2-(3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 759976
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2CCC3(C=Cc4c3cccc4)CC2)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C25H25N3O/c1-18-15-23(29)27-24(26-18)21-7-4-5-19(16-21)17-28-13-11-25(12-14-28)10-9-20-6-2-3-8-22(20)25/h2-10,15-16H,11-14,17H2,1H3,(H,26,27,29)
• InChIKey: GOHNCOYISAFWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-(3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-[3-(1'H-spiro[indene-1,4'-piperidin]-1'-ylmethyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.171736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9678046
• LogD (pH = 7.4): 2.7140536
• Log P: 3.4939024
• 摩尔折射率: 119.9983 cm^3
• 极化性: 44.74511 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.26
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3