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

• ChemBase编号: 335536
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCCn1c(ncc1)C)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)CCCn1ccnc1C
• InChI: InChI=1S/C20H32N4O/c1-17-21-9-14-23(17)11-2-10-22-12-7-20(8-13-22)6-5-19(25)24(16-20)15-18-3-4-18/h9,14,18H,2-8,10-13,15-16H2,1H3
• InChIKey: DSTKNIVHULNUQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3082292
• LogD (pH = 7.4): -1.3110211
• Log P: 0.94524145
• 摩尔折射率: 100.3388 cm^3
• 极化性: 38.838943 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6