1'-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 631098
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(c1c3c(ncn1)CCC3)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)c1ncnc3c1CCC3)cccc2
• InChI: InChI=1S/C20H22N4O/c1-23-17-8-3-2-6-15(17)20(19(23)25)9-11-24(12-10-20)18-14-5-4-7-16(14)21-13-22-18/h2-3,6,8,13H,4-5,7,9-12H2,1H3
• InChIKey: APJHAUNHJMJICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.398648
• LogD (pH = 7.4): 2.715814
• Log P: 2.7218895
• 摩尔折射率: 98.2349 cm^3
• 极化性: 36.533096 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.04
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1