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

• ChemBase编号: 821398
• 分子式: C18H30F3N3O
• 平均质量: 361.4455096
• 单一同位素质量: 361.23409726
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CCCC(F)(F)F)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCCC(F)(F)F)CCN2C
• InChI: InChI=1S/C18H30F3N3O/c1-22-11-12-23(9-2-6-18(19,20)21)14-17(22)7-5-16(25)24(10-8-17)13-15-3-4-15/h15H,2-14H2,1H3
• InChIKey: MTBCRVYOTIDZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(4,4,4-trifluorobutyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(4,4,4-trifluorobutyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(4,4,4-trifluorobutyl)-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): -1.3364557
• LogD (pH = 7.4): 0.27727583
• Log P: 1.8479643
• 摩尔折射率: 92.2479 cm^3
• 极化性: 35.174114 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: 1.88
• LOG S: -3.44
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6