8-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 406100
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CCn1c(CN2CCC3(CC2)OC(=O)N(C3)C)nc2c1cccc2
• InChI: InChI=1S/C18H24N4O2/c1-3-22-15-7-5-4-6-14(15)19-16(22)12-21-10-8-18(9-11-21)13-20(2)17(23)24-18/h4-7H,3,8-13H2,1-2H3
• InChIKey: FBHSHWXUVXSXFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29495242
• LogD (pH = 7.4): 1.2355113
• Log P: 1.4797866
• 摩尔折射率: 91.75 cm^3
• 极化性: 36.78726 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.16
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3