1-methyl-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 757717
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)CN(Cc1ccncc1)C)CC2
• Canonical SMILES: CN(Cc1ccncc1)CC(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C18H27N5O2/c1-21(13-15-3-7-19-8-4-15)14-16(24)23-10-5-18(6-11-23)17(25)20-9-12-22(18)2/h3-4,7-8H,5-6,9-14H2,1-2H3,(H,20,25)
• InChIKey: RZGPNCWCCONKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.229342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8521743
• LogD (pH = 7.4): -1.4037303
• Log P: -1.206492
• 摩尔折射率: 96.4694 cm^3
• 极化性: 37.38562 Å^3
• 极化表面积: 68.78 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: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -1.22
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4