9-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 760589
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2c(ncn1)CCC2)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)c1ncnc2c1CCC2
• InChI: InChI=1S/C22H27N5O/c28-20-6-7-22(15-27(20)14-17-3-2-10-23-13-17)8-11-26(12-9-22)21-18-4-1-5-19(18)24-16-25-21/h2-3,10,13,16H,1,4-9,11-12,14-15H2
• InChIKey: KHLLYWUJULPQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-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): 1.6294296
• LogD (pH = 7.4): 2.018091
• Log P: 2.0251825
• 摩尔折射率: 109.5396 cm^3
• 极化性: 41.174496 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: 1.58
• LOG S: -2.0
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3