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

• ChemBase编号: 494426
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)C1N(CC2(C1)CCNCC2)C)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(Cc1nc3c(n1C)cccc3)C)CCNCC2
• InChI: InChI=1S/C20H29N5O/c1-23(13-18-22-15-6-4-5-7-16(15)25(18)3)19(26)17-12-20(14-24(17)2)8-10-21-11-9-20/h4-7,17,21H,8-14H2,1-3H3
• InChIKey: FRNQVZDZRTVJIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1550403
• LogD (pH = 7.4): -2.847803
• Log P: 0.8369193
• 摩尔折射率: 102.8213 cm^3
• 极化性: 41.320816 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.41
• LOG S: -3.0
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3