9-[(2,5-dimethylphenyl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 325912
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)C)C)CC2)CCc1ccncc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)C
• InChI: InChI=1S/C25H33N3O/c1-20-3-4-21(2)23(17-20)18-27-15-10-25(11-16-27)9-5-24(29)28(19-25)14-8-22-6-12-26-13-7-22/h3-4,6-7,12-13,17H,5,8-11,14-16,18-19H2,1-2H3
• InChIKey: KZTVORPYHKMPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,5-dimethylphenyl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,5-dimethylphenyl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,5-dimethylbenzyl)-2-(2-pyridin-4-ylethyl)-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): 0.13235807
• LogD (pH = 7.4): 1.5675566
• Log P: 3.6214907
• 摩尔折射率: 119.0559 cm^3
• 极化性: 45.948914 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.8
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5