7-(cyclopropylmethyl)-2-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 611586
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: Cc1nc(N2CCC3(C2)CCCN(C3=O)CC2CC2)c2c(n1)ccs2
• InChI: InChI=1S/C19H24N4OS/c1-13-20-15-5-10-25-16(15)17(21-13)23-9-7-19(12-23)6-2-8-22(18(19)24)11-14-3-4-14/h5,10,14H,2-4,6-9,11-12H2,1H3
• InChIKey: AYBYMMMAQNBWMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{2-methylthieno[3,2-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(2-methylthieno[3,2-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3175552
• LogD (pH = 7.4): 3.3876007
• Log P: 3.3885717
• 摩尔折射率: 99.6118 cm^3
• 极化性: 38.73313 Å^3
• 极化表面积: 49.33 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: 2.62
• LOG S: -4.04
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3