8-(5-chloropyridine-2-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 660376
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)c1ncc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H24ClN3O/c1-24-15-17(16-5-3-2-4-6-16)13-21(24)9-11-25(12-10-21)20(26)19-8-7-18(22)14-23-19/h2-8,14,17H,9-13,15H2,1H3
• InChIKey: ZTWDCKLQZYHHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloropyridine-2-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(5-chloropyridine-2-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(5-chloro-2-pyridinyl)carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.52115995
• LogD (pH = 7.4): 0.6362801
• Log P: 2.8986099
• 摩尔折射率: 104.654 cm^3
• 极化性: 40.309734 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.42
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2