N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 727324
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN(C(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN(C(=O)C1NCC2(C1)CCNCC2)C
• InChI: InChI=1S/C19H26ClN5O/c1-25(9-4-17-23-14-3-2-13(20)10-15(14)24-17)18(26)16-11-19(12-22-16)5-7-21-8-6-19/h2-3,10,16,21-22H,4-9,11-12H2,1H3,(H,23,24)
• InChIKey: GLXBEMBMZLNANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.728897
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.5240207
• LogD (pH = 7.4): -4.112375
• Log P: 0.8858185
• 摩尔折射率: 102.1341 cm^3
• 极化性: 41.411255 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 1.02
• LOG S: -2.81
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4