9-[(2-methylphenyl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 775672
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(C)cccc1)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)Cc2ccccc2C)CCC1=O
• InChI: InChI=1S/C22H33N3O/c1-18-5-3-4-6-19(18)15-24-13-10-22(11-14-24)9-7-21(26)25(17-22)20-8-12-23(2)16-20/h3-6,20H,7-17H2,1-2H3
• InChIKey: LXADQHHNQRVYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-methylphenyl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-methylphenyl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-methylbenzyl)-2-(1-methylpyrrolidin-3-yl)-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): -3.7096233
• LogD (pH = 7.4): -0.56527984
• Log P: 2.2794538
• 摩尔折射率: 107.3897 cm^3
• 极化性: 41.80613 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: 2.62
• LOG S: -4.03
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3