N-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-3-methoxybenzamide

• ChemBase编号: 536967
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)CCNC(=O)c2cc(OC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)NCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H33N3O3/c1-29-21-7-3-6-19(12-21)23(28)24-11-10-22(27)26-15-18-8-9-20(16-26)25(14-18)13-17-4-2-5-17/h3,6-7,12,17-18,20H,2,4-5,8-11,13-16H2,1H3,(H,24,28)/t18-,20-/m1/s1
• InChIKey: AXELOECJDNVAKJ-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-3-methoxybenzamide
• IUPAC传统名: N-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-3-methoxybenzamide
• 别名: N-{3-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}-3-methoxybenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.603556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4814236
• LogD (pH = 7.4): -0.15065236
• Log P: 1.8876481
• 摩尔折射率: 113.3104 cm^3
• 极化性: 43.85278 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7