3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 823330
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H31N5O/c1-16-14-22-6-3-18(16)24-9-2-10-25(12-11-24)19(26)17-13-20(15-23-17)4-7-21-8-5-20/h3,6,14,17,21,23H,2,4-5,7-13,15H2,1H3
• InChIKey: NTZXFLFMBDXEMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.1873713
• LogD (pH = 7.4): -5.8649144
• Log P: 0.24024604
• 摩尔折射率: 104.0781 cm^3
• 极化性: 40.186974 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.27
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 2