2-(pyridin-4-ylmethyl)-9-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 846301
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C23H30N4O2/c1-17-14-20(18(2)25(17)3)22(29)26-12-8-23(9-13-26)7-4-21(28)27(16-23)15-19-5-10-24-11-6-19/h5-6,10-11,14H,4,7-9,12-13,15-16H2,1-3H3
• InChIKey: PIMYZYTXZOUQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-ylmethyl)-9-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(pyridin-4-ylmethyl)-9-(1,2,5-trimethylpyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(pyridin-4-ylmethyl)-9-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.255661
• LogD (pH = 7.4): 1.3636454
• Log P: 1.3652651
• 摩尔折射率: 114.5025 cm^3
• 极化性: 43.021736 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.37
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3