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

• ChemBase编号: 556265
• 分子式: C19H28ClN5O
• 平均质量: 377.91152
• 单一同位素质量: 377.19823822
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCN(c2ncccc2Cl)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCN(CC1)c1ncccc1Cl)CCNCC2
• InChI: InChI=1S/C19H28ClN5O/c1-23-14-19(4-7-21-8-5-19)13-16(23)18(26)25-11-9-24(10-12-25)17-15(20)3-2-6-22-17/h2-3,6,16,21H,4-5,7-14H2,1H3
• InChIKey: ONERTXFGUZOECI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9284997
• LogD (pH = 7.4): -2.6423614
• Log P: 1.248415
• 摩尔折射率: 104.5845 cm^3
• 极化性: 40.322258 Å^3
• 极化表面积: 51.71 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: 1
• Log P: 1.29
• LOG S: -3.06
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 2