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

• ChemBase编号: 586895
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)C/C=C/C)CC2)C
• Canonical SMILES: C/C=C/CC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H28N2O2/c1-3-4-10-19(24)23-13-11-21(12-14-23)15-18(20(25)22(2)16-21)17-8-6-5-7-9-17/h3-9,18H,10-16H2,1-2H3/b4-3+
• InChIKey: VBBICWYSHJFRPR-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[(3E)-pent-3-enoyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[(3E)-pent-3-enoyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(3E)-3-pentenoyl]-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): 2.2061486
• LogD (pH = 7.4): 2.2061489
• Log P: 2.2061489
• 摩尔折射率: 101.0364 cm^3
• 极化性: 38.669014 Å^3
• 极化表面积: 40.62 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: 2.9
• LOG S: -4.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3