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

• ChemBase编号: 842363
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1n(ccn1)CCC)CC2)Cc1ccncc1
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H31N5O/c1-2-12-26-15-11-24-20(26)17-25-13-7-22(8-14-25)6-3-21(28)27(18-22)16-19-4-9-23-10-5-19/h4-5,9-11,15H,2-3,6-8,12-14,16-18H2,1H3
• InChIKey: XGIURYIMDUXFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-propyl-1H-imidazol-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1-propylimidazol-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-propyl-1H-imidazol-2-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): -0.52450734
• LogD (pH = 7.4): 1.0711082
• Log P: 1.3636894
• 摩尔折射率: 110.6696 cm^3
• 极化性: 42.81068 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: 1.53
• LOG S: -1.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6