1-methyl-9-(prop-2-en-1-yl)-4-{thieno[2,3-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 759836
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC=C)c2c(ncn1)scc2
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)c1ncnc2c1ccs2
• InChI: InChI=1S/C19H25N5OS/c1-3-8-23-9-7-19(6-4-16(23)25)13-24(11-10-22(19)2)17-15-5-12-26-18(15)21-14-20-17/h3,5,12,14H,1,4,6-11,13H2,2H3
• InChIKey: NSRCILWOGHZJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-{thieno[2,3-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-9-(prop-2-en-1-yl)-4-{thieno[2,3-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-thieno[2,3-d]pyrimidin-4-yl-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): -0.6983085
• LogD (pH = 7.4): 1.0743451
• Log P: 2.0901303
• 摩尔折射率: 105.5807 cm^3
• 极化性: 40.170624 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.92
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3