9-(6-cyclopropylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 695352
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(C3CC3)ncn1)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C22H27N5O/c28-21-3-6-22(15-27(21)14-17-4-9-23-10-5-17)7-11-26(12-8-22)20-13-19(18-1-2-18)24-16-25-20/h4-5,9-10,13,16,18H,1-3,6-8,11-12,14-15H2
• InChIKey: WAESVOQLALHEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-cyclopropylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-cyclopropylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6-cyclopropylpyrimidin-4-yl)-2-(pyridin-4-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): 1.6241045
• LogD (pH = 7.4): 2.0471113
• Log P: 2.0547473
• 摩尔折射率: 109.0729 cm^3
• 极化性: 41.250195 Å^3
• 极化表面积: 62.22 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: 1.51
• LOG S: -1.94
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4