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

• ChemBase编号: 478339
• 分子式: C18H32FN3O
• 平均质量: 325.4645832
• 单一同位素质量: 325.25294088
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CCCCF)C)CC1)CC1CC1
• Canonical SMILES: FCCCCN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C18H32FN3O/c1-20-12-13-21(10-3-2-9-19)15-18(20)7-6-17(23)22(11-8-18)14-16-4-5-16/h16H,2-15H2,1H3
• InChIKey: BTMWOVDSBAPGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(4-fluorobutyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(4-fluorobutyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(4-fluorobutyl)-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): -2.199522
• LogD (pH = 7.4): -0.72791475
• Log P: 1.1122159
• 摩尔折射率: 91.7012 cm^3
• 极化性: 35.643265 Å^3
• 极化表面积: 26.79 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: 1.67
• LOG S: -3.0
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6