2-({2-[(dimethylamino)methyl]phenyl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 653366
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)Cc1c(CN(C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1CN1CC2(CCNCC2)CCC1=O)C
• InChI: InChI=1S/C19H29N3O/c1-21(2)13-16-5-3-4-6-17(16)14-22-15-19(8-7-18(22)23)9-11-20-12-10-19/h3-6,20H,7-15H2,1-2H3
• InChIKey: MQVQQAJDDUSPIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(dimethylamino)methyl]phenyl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-({2-[(dimethylamino)methyl]phenyl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-{2-[(dimethylamino)methyl]benzyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.7924438
• LogD (pH = 7.4): -2.3669403
• Log P: 1.3575348
• 摩尔折射率: 95.0108 cm^3
• 极化性: 37.08019 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.71
• LOG S: -2.96
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4