N-methyl-4-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)pyridin-2-amine

• ChemBase编号: 860977
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H34N4O/c1-19(2)21-7-5-20(6-8-21)16-28-13-4-10-25(17-28)11-14-29(18-25)24(30)22-9-12-27-23(15-22)26-3/h5-9,12,15,19H,4,10-11,13-14,16-18H2,1-3H3,(H,26,27)
• InChIKey: VKBDDVIWDUNUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)pyridin-2-amine
• IUPAC传统名: 4-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-methylpyridin-2-amine
• 别名: 4-{[7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41887233
• LogD (pH = 7.4): 2.147144
• Log P: 3.638066
• 摩尔折射率: 124.8652 cm^3
• 极化性: 46.936005 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.84
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3