8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 690139
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(N2CC3(CN(C(=O)CC3)Cc3ncccc3)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)c1ncnc2c1CCC2
• InChI: InChI=1S/C22H27N5O/c28-20-8-10-22(15-27(20)13-17-5-1-2-11-23-17)9-4-12-26(14-22)21-18-6-3-7-19(18)24-16-25-21/h1-2,5,11,16H,3-4,6-10,12-15H2
• InChIKey: YCHCYPIXXVIUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9239722
• LogD (pH = 7.4): 2.2563214
• Log P: 2.2625618
• 摩尔折射率: 108.8634 cm^3
• 极化性: 41.17533 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.07
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3