1-methyl-4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 577851
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(ncc(CN2CC3(N(CC2)C)CCC(=O)NCC3)cn1)N1CCCC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H30N6O/c1-23-10-11-24(15-19(23)5-4-17(26)20-7-6-19)14-16-12-21-18(22-13-16)25-8-2-3-9-25/h12-13H,2-11,14-15H2,1H3,(H,20,26)
• InChIKey: MYDJLSLJNIXVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.221238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8250546
• LogD (pH = 7.4): -1.1873665
• Log P: 0.32324043
• 摩尔折射率: 103.9448 cm^3
• 极化性: 39.37626 Å^3
• 极化表面积: 64.6 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.71
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3