N-cyclopropyl-2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide

• ChemBase编号: 642027
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(CC(CC2(C1)CCN(CC(=O)NC1CC1)CC2)c1ccccc1)CC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)CC(=O)NC1CC1)c1ccccc1
• InChI: InChI=1S/C22H33N3O/c1-2-24-15-19(18-6-4-3-5-7-18)14-22(17-24)10-12-25(13-11-22)16-21(26)23-20-8-9-20/h3-7,19-20H,2,8-17H2,1H3,(H,23,26)
• InChIKey: MXYLMVUVTPIMSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• 别名: N-cyclopropyl-2-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.532502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2788186
• LogD (pH = 7.4): -0.61670303
• Log P: 2.242479
• 摩尔折射率: 106.8546 cm^3
• 极化性: 41.807926 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.44
• LOG S: -4.73
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5