2-cyclopropyl-9-(5-ethenylpyridin-2-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 863376
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: N1(C(=O)C(CC2(C1)CCN(c1ncc(C=C)cc1)CC2)c1ccccc1)C1CC1
• Canonical SMILES: C=Cc1ccc(nc1)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C25H29N3O/c1-2-19-8-11-23(26-17-19)27-14-12-25(13-15-27)16-22(20-6-4-3-5-7-20)24(29)28(18-25)21-9-10-21/h2-8,11,17,21-22H,1,9-10,12-16,18H2
• InChIKey: IRBMSBPCSJMHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(5-ethenylpyridin-2-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(5-ethenylpyridin-2-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-4-phenyl-9-(5-vinyl-2-pyridinyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5539544
• LogD (pH = 7.4): 4.199541
• Log P: 4.221675
• 摩尔折射率: 117.3723 cm^3
• 极化性: 44.81507 Å^3
• 极化表面积: 36.44 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: 4.25
• LOG S: -5.66
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4