N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 386907
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c2c([nH]c1CNC(=O)C1N(CC3(C1)CCNCC3)C)ccc(c2C)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1nc3c([nH]1)ccc(c3C)C)CCNCC2
• InChI: InChI=1S/C20H29N5O/c1-13-4-5-15-18(14(13)2)24-17(23-15)11-22-19(26)16-10-20(12-25(16)3)6-8-21-9-7-20/h4-5,16,21H,6-12H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: VXPDGUDKGYWNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.237819
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.6858377
• LogD (pH = 7.4): -2.1227927
• Log P: 1.3107555
• 摩尔折射率: 103.1103 cm^3
• 极化性: 41.242954 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 1.49
• LOG S: -3.06
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 3