7-[(3-methylphenyl)methyl]-2-(2-methylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 400733
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C(=O)(N1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1)c1c(nccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cccnc1C
• InChI: InChI=1S/C23H29N3O/c1-18-6-3-7-20(14-18)15-25-12-5-9-23(16-25)10-13-26(17-23)22(27)21-8-4-11-24-19(21)2/h3-4,6-8,11,14H,5,9-10,12-13,15-17H2,1-2H3
• InChIKey: USDKCOLOFFLLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(2-methylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(2-methylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methylbenzyl)-2-[(2-methyl-3-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2689346
• LogD (pH = 7.4): 1.3656492
• Log P: 2.9706128
• 摩尔折射率: 109.7998 cm^3
• 极化性: 42.041348 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.42
• LOG S: -4.11
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3