2-cyclopropyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 824120
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(ccn1)NCC)CCC2)C1CC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C18H27N5O/c1-2-19-15-7-10-20-17(21-15)22-11-3-8-18(12-22)9-6-16(24)23(13-18)14-4-5-14/h7,10,14H,2-6,8-9,11-13H2,1H3,(H,19,20,21)
• InChIKey: XGQGBKHIGPEBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[4-(ethylamino)-2-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5503939
• LogD (pH = 7.4): 1.6159503
• Log P: 1.7666243
• 摩尔折射率: 96.5721 cm^3
• 极化性: 35.62579 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.31
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4