8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 326608
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c2c(ncn1)CCC2)N1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)c1ncnc2c1CCC2
• InChI: InChI=1S/C23H28N4O2/c1-29-18-5-2-4-17(12-18)14-27-15-23(13-21(27)28)8-10-26(11-9-23)22-19-6-3-7-20(19)24-16-25-22/h2,4-5,12,16H,3,6-11,13-15H2,1H3
• InChIKey: HOWZJVJTKAJDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3171382
• LogD (pH = 7.4): 2.6345332
• Log P: 2.640615
• 摩尔折射率: 113.5587 cm^3
• 极化性: 42.749878 Å^3
• 极化表面积: 58.56 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: 2.64
• LOG S: -4.32
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4