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

• ChemBase编号: 750205
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC1CC1)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)CC1CC1
• InChI: InChI=1S/C20H28N2O/c1-21-15-20(9-11-22(12-10-20)14-16-7-8-16)13-18(19(21)23)17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3
• InChIKey: DQWXRTUVAMIOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(cyclopropylmethyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(cyclopropylmethyl)-2-methyl-4-phenyl-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): -0.89172804
• LogD (pH = 7.4): 0.2471718
• Log P: 2.5320804
• 摩尔折射率: 93.7617 cm^3
• 极化性: 36.671852 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3