2-methyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 412537
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCN(CC1)Cc1ncccc1C)CCNCC2
• InChI: InChI=1S/C21H33N5O/c1-17-4-3-7-23-18(17)15-25-10-12-26(13-11-25)20(27)19-14-21(16-24(19)2)5-8-22-9-6-21/h3-4,7,19,22H,5-6,8-16H2,1-2H3
• InChIKey: GNHBDLAKCQADRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-3-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.9866915
• LogD (pH = 7.4): -3.418906
• Log P: 0.47815904
• 摩尔折射率: 108.0993 cm^3
• 极化性: 42.419975 Å^3
• 极化表面积: 51.71 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: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.09
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3