1'-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 317070
• 分子式: C29H32N4O
• 平均质量: 452.59058
• 单一同位素质量: 452.25761166
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C29H32N4O/c1-20-7-8-26-24(19-20)21(2)30-28(31-26)33-15-10-23(11-16-33)27(34)32-17-13-29(14-18-32)12-9-22-5-3-4-6-25(22)29/h3-9,12,19,23H,10-11,13-18H2,1-2H3
• InChIKey: CVPGRRUNBQXEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-{[1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinyl]carbonyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8581214
• LogD (pH = 7.4): 4.911193
• Log P: 4.9119143
• 摩尔折射率: 138.4216 cm^3
• 极化性: 53.14243 Å^3
• 极化表面积: 49.33 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: 4.32
• LOG S: -7.47
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2