1-methyl-1-{2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}urea

• ChemBase编号: 514324
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN(C(=O)N)C)CC2)Cc1ccncc1
• Canonical SMILES: NC(=O)N(CC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C19H27N5O3/c1-22(18(20)27)13-17(26)23-10-6-19(7-11-23)5-2-16(25)24(14-19)12-15-3-8-21-9-4-15/h3-4,8-9H,2,5-7,10-14H2,1H3,(H2,20,27)
• InChIKey: PGZCYIFMXAQEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-{2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}urea
• IUPAC传统名: 1-methyl-1-{2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl}urea
• 别名: N-methyl-N-{2-oxo-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]ethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.807469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5163487
• LogD (pH = 7.4): -1.4083645
• Log P: -1.4067448
• 摩尔折射率: 100.254 cm^3
• 极化性: 38.559067 Å^3
• 极化表面积: 99.84 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: 1
• Log P: -1.27
• LOG S: -0.85
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 4