1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 634955
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H26N4O3/c1-15-21-16-4-2-3-5-17(16)23(15)8-6-18(24)22-9-11-26-19(13-22)12-20-7-10-25-14-19/h2-5,20H,6-14H2,1H3
• InChIKey: CDNPNAJCIYOEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: 4-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5624669
• LogD (pH = 7.4): -1.4135526
• Log P: 0.14378183
• 摩尔折射率: 97.1387 cm^3
• 极化性: 39.323315 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.09
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3