(1R,6S)-9-methyl-N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 657647
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)cc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1ccc(cc1)N1CCN(C1=O)C
• InChI: InChI=1S/C19H27N5O2/c1-21-11-12-24(19(21)26)16-5-3-14(4-6-16)20-18(25)23-10-9-15-7-8-17(13-23)22(15)2/h3-6,15,17H,7-13H2,1-2H3,(H,20,25)/t15-,17+/m0/s1
• InChIKey: GVTMXUOHAWNYLC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-9-methyl-N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-9-methyl-N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.484931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3404708
• LogD (pH = 7.4): -0.69910604
• Log P: 0.8012318
• 摩尔折射率: 101.668 cm^3
• 极化性: 38.281563 Å^3
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.62
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 2