9-(cyclopropylmethyl)-4-(3-fluoropropyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 734907
• 分子式: C17H30FN3O
• 平均质量: 311.4380032
• 单一同位素质量: 311.23729082
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CCCF)C)CC1)CC1CC1
• Canonical SMILES: FCCCN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C17H30FN3O/c1-19-11-12-20(9-2-8-18)14-17(19)6-5-16(22)21(10-7-17)13-15-3-4-15/h15H,2-14H2,1H3
• InChIKey: KNVZDRVYAOIIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(3-fluoropropyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(3-fluoropropyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(3-fluoropropyl)-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): -2.6622753
• LogD (pH = 7.4): -1.117585
• Log P: 0.59485316
• 摩尔折射率: 87.0566 cm^3
• 极化性: 33.80536 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.58
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5