2-methyl-9-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 469958
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)N1CCN(CC1)C)CC2)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H32N4O2/c1-23-12-14-26(15-13-23)21(28)25-10-8-22(9-11-25)16-19(20(27)24(2)17-22)18-6-4-3-5-7-18/h3-7,19H,8-17H2,1-2H3
• InChIKey: CDTXVVDSCFSKNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(4-methylpiperazin-1-yl)carbonyl]-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): -0.47218296
• LogD (pH = 7.4): 0.8205442
• Log P: 0.93932354
• 摩尔折射率: 110.6111 cm^3
• 极化性: 42.684418 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.63
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 1