3-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)pyridin-2-amine

• ChemBase编号: 705755
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: c1(c(nccc1)N)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1cccnc1N)c1ccccc1
• InChI: InChI=1S/C22H30N4/c1-25-15-20(18-6-3-2-4-7-18)14-22(17-25)9-12-26(13-10-22)16-19-8-5-11-24-21(19)23/h2-8,11,20H,9-10,12-17H2,1H3,(H2,23,24)
• InChIKey: HXWBXMBDZKLIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)pyridin-2-amine
• 别名: 3-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3071682
• LogD (pH = 7.4): -0.3175845
• Log P: 2.797722
• 摩尔折射率: 109.5609 cm^3
• 极化性: 41.98045 Å^3
• 极化表面积: 45.39 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: 1
• Log P: 2.99
• LOG S: -3.3
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 3