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

• ChemBase编号: 503276
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(c[nH]1)C)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C17H26N4O/c1-13-10-18-15(19-13)11-20-8-6-17(7-9-20)5-4-16(22)21(12-17)14-2-3-14/h10,14H,2-9,11-12H2,1H3,(H,18,19)
• InChIKey: FSTODHONLJBVPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4326254
• LogD (pH = 7.4): 0.08851451
• Log P: 0.35081705
• 摩尔折射率: 85.8473 cm^3
• 极化性: 33.395897 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 0.9
• LOG S: -2.17
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3