2-[(3,4-dimethylphenyl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 517972
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccc(c(c1)C)C)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O/c1-18-6-7-20(13-19(18)2)15-25-12-9-23(17-25)8-4-11-26(22(23)27)16-21-5-3-10-24-14-21/h3,5-7,10,13-14H,4,8-9,11-12,15-17H2,1-2H3
• InChIKey: GMIWVVYVGNMLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethylphenyl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3,4-dimethylphenyl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3,4-dimethylbenzyl)-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.105331816
• LogD (pH = 7.4): 1.0105772
• Log P: 3.4001951
• 摩尔折射率: 109.7517 cm^3
• 极化性: 42.256874 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4