9-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 862719
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C23H33N5O/c1-3-12-28-17-21(19(2)25-28)16-26-13-8-23(9-14-26)7-4-22(29)27(18-23)15-20-5-10-24-11-6-20/h5-6,10-11,17H,3-4,7-9,12-16,18H2,1-2H3
• InChIKey: RRHMEJOJNYSBBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-methyl-1-propylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2520506
• LogD (pH = 7.4): 0.60482866
• Log P: 1.7445472
• 摩尔折射率: 126.986 cm^3
• 极化性: 44.564842 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.13
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6