9-(cyclopropylmethyl)-4-(5-fluoropentyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 367987
• 分子式: C19H34FN3O
• 平均质量: 339.4911632
• 单一同位素质量: 339.26859094
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CCCCCF)C)CC1)CC1CC1
• Canonical SMILES: FCCCCCN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H34FN3O/c1-21-13-14-22(11-4-2-3-10-20)16-19(21)8-7-18(24)23(12-9-19)15-17-5-6-17/h17H,2-16H2,1H3
• InChIKey: IKYUCSJAUOBWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(5-fluoropentyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(5-fluoropentyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(5-fluoropentyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7562228
• LogD (pH = 7.4): -0.28596413
• Log P: 1.5567845
• 摩尔折射率: 96.3022 cm^3
• 极化性: 37.481964 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.38
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7