9-(cyclopropylmethyl)-4-[2-(3-fluorophenyl)ethyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 733730
• 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)CCc2cc(F)ccc2)C)CC1)CC1CC1
• Canonical SMILES: Fc1cccc(c1)CCN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C22H32FN3O/c1-24-13-14-25(11-8-18-3-2-4-20(23)15-18)17-22(24)9-7-21(27)26(12-10-22)16-19-5-6-19/h2-4,15,19H,5-14,16-17H2,1H3
• InChIKey: MVIFNEPMZBOCBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[2-(3-fluorophenyl)ethyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[2-(3-fluorophenyl)ethyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[2-(3-fluorophenyl)ethyl]-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): -0.690655
• LogD (pH = 7.4): 0.9259469
• Log P: 2.48974
• 摩尔折射率: 107.175 cm^3
• 极化性: 41.440907 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: 2.65
• LOG S: -4.19
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5