4-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzamide

• ChemBase编号: 827805
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(C(=O)N)cc1)CC1CC1
• Canonical SMILES: NC(=O)c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H27N3O/c20-19(23)17-6-3-14(4-7-17)9-21-10-16-5-8-18(13-21)22(12-16)11-15-1-2-15/h3-4,6-7,15-16,18H,1-2,5,8-13H2,(H2,20,23)/t16-,18+/m0/s1
• InChIKey: UGUGSIOQURYJGZ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzamide
• IUPAC传统名: 4-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzamide
• 别名: 4-{[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.487336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7526126
• LogD (pH = 7.4): 0.3824396
• Log P: 1.9630659
• 摩尔折射率: 93.4926 cm^3
• 极化性: 36.12697 Å^3
• 极化表面积: 49.57 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.77
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5