8-(4-methylpiperidine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 390190
• 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)CN(C(=O)C1(CCNCC1)C)CCC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C22H32N4O2/c1-21(8-11-23-12-9-21)20(28)25-13-3-6-22(16-25)7-5-19(27)26(17-22)15-18-4-2-10-24-14-18/h2,4,10,14,23H,3,5-9,11-13,15-17H2,1H3
• InChIKey: LAJFTWARTSBAIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methylpiperidine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-methylpiperidine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(4-methyl-4-piperidinyl)carbonyl]-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.673292
• LogD (pH = 7.4): -1.9974195
• Log P: 0.6239075
• 摩尔折射率: 108.6557 cm^3
• 极化性: 42.490902 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.95
• LOG S: -1.51
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3