1-cyclopentyl-3-(piperidine-1-carbonyl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 681093
• 分子式: C27H39N3O3
• 平均质量: 453.61686
• 单一同位素质量: 453.29914212
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(=O)c(cn(c1)C1CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C27H39N3O3/c1-26(2)13-20-14-27(3,17-26)18-30(20)25(33)22-16-29(19-9-5-6-10-19)15-21(23(22)31)24(32)28-11-7-4-8-12-28/h15-16,19-20H,4-14,17-18H2,1-3H3
• InChIKey: LWHJNCKAYVCXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(piperidine-1-carbonyl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-cyclopentyl-3-(piperidine-1-carbonyl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridin-4-one
• 别名: 1-cyclopentyl-3-(1-piperidinylcarbonyl)-5-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.528379
• LogD (pH = 7.4): 3.5283816
• Log P: 3.5283816
• 摩尔折射率: 129.4211 cm^3
• 极化性: 49.959103 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -5.8
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3