9-(cyclopropylmethyl)-4-[(5-fluoro-2-methylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 542053
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2c(ccc(c2)F)C)C)CC1)CC1CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)C
• InChI: InChI=1S/C22H32FN3O/c1-17-3-6-20(23)13-19(17)15-25-12-11-24(2)22(16-25)8-7-21(27)26(10-9-22)14-18-4-5-18/h3,6,13,18H,4-5,7-12,14-16H2,1-2H3
• InChIKey: ZZQKTGXROQVAHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[(5-fluoro-2-methylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[(5-fluoro-2-methylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(5-fluoro-2-methylbenzyl)-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): -0.40191358
• LogD (pH = 7.4): 1.2593118
• Log P: 2.7145002
• 摩尔折射率: 107.4612 cm^3
• 极化性: 41.437717 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.22
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4