2-cyclopropyl-9-[(6-methylpyridin-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 483916
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: N1(C(=O)C(CC2(C1)CCN(Cc1nc(ccc1)C)CC2)c1ccccc1)C1CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(CC1)CC(c1ccccc1)C(=O)N(C2)C1CC1
• InChI: InChI=1S/C25H31N3O/c1-19-6-5-9-21(26-19)17-27-14-12-25(13-15-27)16-23(20-7-3-2-4-8-20)24(29)28(18-25)22-10-11-22/h2-9,22-23H,10-18H2,1H3
• InChIKey: ZRKFEEKQZGZGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(6-methylpyridin-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(6-methylpyridin-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(6-methylpyridin-2-yl)methyl]-4-phenyl-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): 0.65924144
• LogD (pH = 7.4): 2.389819
• Log P: 2.9367104
• 摩尔折射率: 115.5559 cm^3
• 极化性: 45.293007 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.23
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4