2-(cyclopropylmethyl)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 535559
• 分子式: C20H27FN2O
• 平均质量: 330.4395832
• 单一同位素质量: 330.21074171
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(F)cc1)CC2)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H27FN2O/c21-18-5-3-16(4-6-18)13-22-11-9-20(10-12-22)8-7-19(24)23(15-20)14-17-1-2-17/h3-6,17H,1-2,7-15H2
• InChIKey: RVIJPWWRCYYPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(4-fluorobenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.11166486
• LogD (pH = 7.4): 1.6472412
• Log P: 2.722465
• 摩尔折射率: 93.9212 cm^3
• 极化性: 36.30552 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.09
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4