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

• ChemBase编号: 508218
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCn1c(ncc1)C)CC2)CC1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)CCCn1ccnc1C
• InChI: InChI=1S/C21H32N4O2/c1-17-22-10-14-23(17)11-2-3-19(26)24-12-8-21(9-13-24)7-6-20(27)25(16-21)15-18-4-5-18/h10,14,18H,2-9,11-13,15-16H2,1H3
• InChIKey: TTXJJWFGXQBJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[4-(2-methylimidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): -0.5022062
• LogD (pH = 7.4): 0.2656371
• Log P: 0.510704
• 摩尔折射率: 104.6089 cm^3
• 极化性: 40.45276 Å^3
• 极化表面积: 58.44 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: 1.0
• LOG S: -2.77
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6