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

• ChemBase编号: 515911
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(cc1)C)CC2)CC1CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H30N2O/c1-17-2-4-18(5-3-17)14-22-12-10-21(11-13-22)9-8-20(24)23(16-21)15-19-6-7-19/h2-5,19H,6-16H2,1H3
• InChIKey: VXRXJQBOBYVFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(4-methylbenzyl)-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): -0.16587107
• LogD (pH = 7.4): 1.3646553
• Log P: 3.0931845
• 摩尔折射率: 98.746 cm^3
• 极化性: 38.4373 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: 3.31
• LOG S: -4.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4