9-(1-methylpiperidine-2-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 493779
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1N(C)CCCC1)CC2)Cc1cnccc1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C22H32N4O2/c1-24-12-3-2-6-19(24)21(28)25-13-9-22(10-14-25)8-7-20(27)26(17-22)16-18-5-4-11-23-15-18/h4-5,11,15,19H,2-3,6-10,12-14,16-17H2,1H3
• InChIKey: WCJPGMAKLXDSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methylpiperidine-2-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-methylpiperidine-2-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methylpiperidin-2-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7449343
• LogD (pH = 7.4): 0.08644234
• Log P: 0.7622287
• 摩尔折射率: 109.1934 cm^3
• 极化性: 42.490902 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.35
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3