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

• ChemBase编号: 744178
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(nc2c(n1C)cccc2)CN1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: Cn1c(CN2CCC3(C2)CCCN(C3=O)CC2CCC2)nc2c1cccc2
• InChI: InChI=1S/C22H30N4O/c1-24-19-9-3-2-8-18(19)23-20(24)15-25-13-11-22(16-25)10-5-12-26(21(22)27)14-17-6-4-7-17/h2-3,8-9,17H,4-7,10-16H2,1H3
• InChIKey: NEOPLJPWHBXRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(1-methyl-1H-benzimidazol-2-yl)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): -0.08508426
• LogD (pH = 7.4): 1.6811253
• Log P: 2.6747983
• 摩尔折射率: 106.8908 cm^3
• 极化性: 42.75191 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4