4-{2'-amino-3'-cyano-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-4'-yl}benzamide

• ChemBase编号: 319649
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(c2c(nc1N)CCC1(C2)CCNCC1)c1ccc(C(=O)N)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)C(=O)N)CC1(CC2)CCNCC1
• InChI: InChI=1S/C21H23N5O/c22-12-16-18(13-1-3-14(4-2-13)20(24)27)15-11-21(7-9-25-10-8-21)6-5-17(15)26-19(16)23/h1-4,25H,5-11H2,(H2,23,26)(H2,24,27)
• InChIKey: CHFULHRHPGNZAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2'-amino-3'-cyano-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-4'-yl}benzamide
• IUPAC传统名: 4-{2'-amino-3'-cyano-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-4'-yl}benzamide
• 别名: 4-(2'-amino-3'-cyano-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinolin]-4'-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.342744
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6080046
• LogD (pH = 7.4): -1.1091232
• Log P: 1.648359
• 摩尔折射率: 106.1635 cm^3
• 极化性: 40.83535 Å^3
• 极化表面积: 117.82 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: 3
• Log P: 3.29
• LOG S: -4.91
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 2