9-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 625128
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ccc1)C)CC2)Cc1ccncc1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C23H27N3O2/c1-18-3-2-4-20(15-18)22(28)25-13-9-23(10-14-25)8-5-21(27)26(17-23)16-19-6-11-24-12-7-19/h2-4,6-7,11-12,15H,5,8-10,13-14,16-17H2,1H3
• InChIKey: RAAZVZYKRRANED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-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): 2.0663996
• LogD (pH = 7.4): 2.174384
• Log P: 2.1760037
• 摩尔折射率: 109.5888 cm^3
• 极化性: 41.781864 Å^3
• 极化表面积: 53.51 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: 1.25
• LOG S: -1.72
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3