N,2-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 330712
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(Cc1ccccc1CN1CCCC1)C)CCNCC2
• InChI: InChI=1S/C23H36N4O/c1-25(16-19-7-3-4-8-20(19)17-27-13-5-6-14-27)22(28)21-15-23(18-26(21)2)9-11-24-12-10-23/h3-4,7-8,21,24H,5-6,9-18H2,1-2H3
• InChIKey: BRTXRDPAWHSFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N,2-dimethyl-N-[2-(1-pyrrolidinylmethyl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.6977305
• LogD (pH = 7.4): -3.8882005
• Log P: 1.6010128
• 摩尔折射率: 115.7708 cm^3
• 极化性: 45.248432 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.11
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5