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

• ChemBase编号: 644107
• 分子式: C21H38N4O
• 平均质量: 362.55262
• 单一同位素质量: 362.30456186
• SMILES: N1(C(=O)CCC2(N(CCN(C2)C2CCN(CC2)CC)C)CC1)CC1CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H38N4O/c1-3-23-11-7-19(8-12-23)25-15-14-22(2)21(17-25)9-6-20(26)24(13-10-21)16-18-4-5-18/h18-19H,3-17H2,1-2H3
• InChIKey: KKKGDTRPKQLTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(1-ethylpiperidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(1-ethylpiperidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(1-ethylpiperidin-4-yl)-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): -5.6002855
• LogD (pH = 7.4): -2.6312902
• Log P: 0.71751773
• 摩尔折射率: 107.7907 cm^3
• 极化性: 42.285046 Å^3
• 极化表面积: 30.03 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: 0
• Log P: 1.77
• LOG S: -3.35
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4