7-methyl-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 772313
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C17H29N5O/c1-3-9-22-13-8-18-15(22)14-21-11-5-17(6-12-21)16(23)19-7-4-10-20(17)2/h8,13H,3-7,9-12,14H2,1-2H3,(H,19,23)
• InChIKey: NIUDMPHFUQAREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[(1-propylimidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.161776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3253381
• LogD (pH = 7.4): -1.0818602
• Log P: 0.01045026
• 摩尔折射率: 92.2426 cm^3
• 极化性: 35.64533 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.08
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4