2-cyclopropyl-9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 630754
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1c(nc(cc1N1CCC2(CN(C(=O)CC2)C2CC2)CC1)C)N(C)C
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C19H29N5O/c1-14-12-16(21-18(20-14)22(2)3)23-10-8-19(9-11-23)7-6-17(25)24(13-19)15-4-5-15/h12,15H,4-11,13H2,1-3H3
• InChIKey: KIOIZAVCYCFFJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-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): 0.26155517
• LogD (pH = 7.4): 1.5398294
• Log P: 2.0205448
• 摩尔折射率: 100.8038 cm^3
• 极化性: 37.38706 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.87
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3