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

• ChemBase编号: 582535
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: N1(C(=O)CCC2(N(CCN(C2)C2CCN(C(=O)C)CC2)C)CC1)CC1CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H36N4O2/c1-17(26)23-10-6-19(7-11-23)25-14-13-22(2)21(16-25)8-5-20(27)24(12-9-21)15-18-3-4-18/h18-19H,3-16H2,1-2H3
• InChIKey: KESZVNDJTLCPHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7096486
• LogD (pH = 7.4): -2.2159903
• Log P: -0.41239586
• 摩尔折射率: 107.3133 cm^3
• 极化性: 41.963768 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.5
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3