9-(cyclopropylmethyl)-1-methyl-4-[5-(propan-2-yl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 456938
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)c(C(C)C)cncn1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)c1ncncc1C(C)C
• InChI: InChI=1S/C21H33N5O/c1-16(2)18-12-22-15-23-20(18)26-11-10-24(3)21(14-26)7-6-19(27)25(9-8-21)13-17-4-5-17/h12,15-17H,4-11,13-14H2,1-3H3
• InChIKey: APUMXNBEAUWSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[5-(propan-2-yl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(5-isopropylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(5-isopropylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45305172
• LogD (pH = 7.4): 1.3734468
• Log P: 2.1409802
• 摩尔折射率: 109.2581 cm^3
• 极化性: 41.451954 Å^3
• 极化表面积: 52.57 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: 2.52
• LOG S: -4.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4