3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2-cyclopropyl-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 526920
• 分子式: C29H37N3O2S
• 平均质量: 491.68798
• 单一同位素质量: 491.26064844
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)C1CC1)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)C1CC1)Cc1cccs1
• InChI: InChI=1S/C29H37N3O2S/c1-19-11-25(33)26(27(23-4-5-23)32(19)18-24-3-2-10-35-24)28(34)30-6-8-31(9-7-30)29-15-20-12-21(16-29)14-22(13-20)17-29/h2-3,10-11,20-23H,4-9,12-18H2,1H3
• InChIKey: DDLUNTDFZXNDKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2-cyclopropyl-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2-cyclopropyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
• 别名: 3-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-2-cyclopropyl-6-methyl-1-(2-thienylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6119395
• LogD (pH = 7.4): 3.3855326
• Log P: 4.2882476
• 摩尔折射率: 142.602 cm^3
• 极化性: 54.105953 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.67
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5