3-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 664792
• 分子式: C19H28ClN5O
• 平均质量: 377.91152
• 单一同位素质量: 377.19823822
• SMILES: C(=O)(N1CCN(Cc2cnc(Cl)cc2)CC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCN(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C19H28ClN5O/c20-17-2-1-15(12-22-17)13-24-7-9-25(10-8-24)18(26)16-11-19(14-23-16)3-5-21-6-4-19/h1-2,12,16,21,23H,3-11,13-14H2
• InChIKey: DIYKABXQCDZIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 3-({4-[(6-chloro-3-pyridinyl)methyl]-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): -6.427597
• LogD (pH = 7.4): -4.8620577
• Log P: 0.32443967
• 摩尔折射率: 104.1517 cm^3
• 极化性: 40.742878 Å^3
• 极化表面积: 60.5 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: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.28
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3