8-(6-cyclopropylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 502919
• 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)CN(c1cc(C3CC3)ncn1)CCC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C22H27N5O/c28-21-6-8-22(15-27(21)13-17-3-1-9-23-12-17)7-2-10-26(14-22)20-11-19(18-4-5-18)24-16-25-20/h1,3,9,11-12,16,18H,2,4-8,10,13-15H2
• InChIKey: MFJHMMLNSFBVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-cyclopropylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(6-cyclopropylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(6-cyclopropyl-4-pyrimidinyl)-2-(3-pyridinylmethyl)-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): 1.8199248
• LogD (pH = 7.4): 2.2036972
• Log P: 2.2106547
• 摩尔折射率: 108.9189 cm^3
• 极化性: 41.250435 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: 1.6
• LOG S: -2.02
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4