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

• ChemBase编号: 402793
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(CC(=O)NCC)CC2)c1ccccc1
• Canonical SMILES: CCNC(=O)CN1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C22H33N3O/c1-2-23-21(26)16-24-12-10-22(11-13-24)14-19(18-6-4-3-5-7-18)15-25(17-22)20-8-9-20/h3-7,19-20H,2,8-17H2,1H3,(H,23,26)
• InChIKey: RYYDWSGVKFPQGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.61337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2210252
• LogD (pH = 7.4): -0.39724103
• 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