N-methyl-2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 670508
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(CC(=O)N(C(C)C)C)CC2
• Canonical SMILES: CC(N(C(=O)CN1CCC2(CC1)CC(CN2C)c1ccccc1)C)C
• InChI: InChI=1S/C21H33N3O/c1-17(2)23(4)20(25)16-24-12-10-21(11-13-24)14-19(15-22(21)3)18-8-6-5-7-9-18/h5-9,17,19H,10-16H2,1-4H3
• InChIKey: VQFIQXGTPWGBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}acetamide
• 别名: N-isopropyl-N-methyl-2-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4568326
• LogD (pH = 7.4): -0.9828873
• Log P: 1.9370943
• 摩尔折射率: 104.304 cm^3
• 极化性: 40.69826 Å^3
• 极化表面积: 26.79 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: 2.77
• LOG S: -4.07
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4