2-cyclopropyl-9-(1-methylpiperidin-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 850364
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: N1(C(=O)C(CC2(C1)CCN(C1CCN(CC1)C)CC2)c1ccccc1)C1CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C24H35N3O/c1-25-13-9-20(10-14-25)26-15-11-24(12-16-26)17-22(19-5-3-2-4-6-19)23(28)27(18-24)21-7-8-21/h2-6,20-22H,7-18H2,1H3
• InChIKey: AXMSZAALQKVNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(1-methylpiperidin-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(1-methylpiperidin-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(1-methyl-4-piperidinyl)-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): -2.8487957
• LogD (pH = 7.4): -0.59340435
• Log P: 2.2438738
• 摩尔折射率: 114.482 cm^3
• 极化性: 44.84009 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.63
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3