2-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 654501
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-23-11-4-9-21(20(23)27)10-12-24(14-21)18(26)13-25-17-6-3-2-5-16(17)22-19(25)15-7-8-15/h2-3,5-6,15H,4,7-14H2,1H3
• InChIKey: PANCYXHQVDLMFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(2-cyclopropyl-1,3-benzodiazol-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-cyclopropyl-1H-benzimidazol-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0086374
• LogD (pH = 7.4): 1.4458827
• Log P: 1.4563429
• 摩尔折射率: 102.0182 cm^3
• 极化性: 40.57343 Å^3
• 极化表面积: 58.44 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: 2.07
• LOG S: -3.64
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3