3-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylpropanamide

• ChemBase编号: 513226
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(CCC(=O)NC)CC2)c1ccccc1
• Canonical SMILES: CNC(=O)CCN1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C22H33N3O/c1-23-21(26)9-12-24-13-10-22(11-14-24)15-19(18-5-3-2-4-6-18)16-25(17-22)20-7-8-20/h2-6,19-20H,7-17H2,1H3,(H,23,26)
• InChIKey: GICHOXMTPHUVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylpropanamide
• IUPAC传统名: 3-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylpropanamide
• 别名: 3-(2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.973954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.5385566
• LogD (pH = 7.4): -1.8340428
• Log P: 2.1226838
• 摩尔折射率: 106.8054 cm^3
• 极化性: 41.807926 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5