2-(cyclopropylmethyl)-8-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 777884
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(nc1)C(C)C)CCC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C21H32N4O/c1-16(2)20-22-10-18(11-23-20)12-24-9-3-7-21(14-24)8-6-19(26)25(15-21)13-17-4-5-17/h10-11,16-17H,3-9,12-15H2,1-2H3
• InChIKey: ZHOHKMKTIZGHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[(2-isopropylpyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(2-isopropyl-5-pyrimidinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18614714
• LogD (pH = 7.4): 1.939827
• Log P: 2.5397084
• 摩尔折射率: 104.0409 cm^3
• 极化性: 40.312912 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.16
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5