9-(cyclopropylmethyl)-1-methyl-4-[(4-methyl-1H-imidazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 451873
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2nc(c[nH]2)C)C)CC1)CC1CC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H31N5O/c1-15-11-20-17(21-15)13-23-10-9-22(2)19(14-23)6-5-18(25)24(8-7-19)12-16-3-4-16/h11,16H,3-10,12-14H2,1-2H3,(H,20,21)
• InChIKey: IFVJITDELZHIOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[(4-methyl-1H-imidazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[(4-methyl-1H-imidazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(4-methyl-1H-imidazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.010557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3004067
• LogD (pH = 7.4): -1.0993593
• Log P: 0.14444338
• 摩尔折射率: 99.0769 cm^3
• 极化性: 38.604904 Å^3
• 极化表面积: 55.47 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: 1.0
• LOG S: -2.57
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4