3-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 736294
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: C(=O)(N1CCN(c2nc(ccc2)C)CC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C19H29N5O/c1-15-3-2-4-17(22-15)23-9-11-24(12-10-23)18(25)16-13-19(14-21-16)5-7-20-8-6-19/h2-4,16,20-21H,5-14H2,1H3
• InChIKey: STLAWTNEZRECNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• 别名: 3-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]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): -7.5609508
• LogD (pH = 7.4): -4.9936366
• Log P: 0.3926926
• 摩尔折射率: 99.0765 cm^3
• 极化性: 38.349686 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: 0.15
• LOG S: -3.14
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 2