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

• ChemBase编号: 765948
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: n1c(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H29N5OS/c1-22-11-12-24(16-6-9-20-18(21-16)26-2)14-19(22)7-5-17(25)23(10-8-19)13-15-3-4-15/h6,9,15H,3-5,7-8,10-14H2,1-2H3
• InChIKey: IVEIXUBNXUZBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[2-(methylsulfanyl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[2-(methylsulfanyl)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[2-(methylthio)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): -0.49630982
• LogD (pH = 7.4): 1.4224399
• Log P: 2.2029743
• 摩尔折射率: 107.7722 cm^3
• 极化性: 40.92617 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: 2.53
• LOG S: -4.1
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4