3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 541903
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)NCc1sccc1)CC1CCC1
• Canonical SMILES: O=C(NCc1cccs1)CCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H31N3OS/c24-20(21-11-19-5-2-10-25-19)8-9-22-12-17-6-7-18(15-22)23(14-17)13-16-3-1-4-16/h2,5,10,16-18H,1,3-4,6-9,11-15H2,(H,21,24)/t17-,18+/m0/s1
• InChIKey: QPZHFMQEFKCGCK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.523543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5210996
• LogD (pH = 7.4): 0.8271002
• Log P: 2.6016052
• 摩尔折射率: 103.408 cm^3
• 极化性: 40.516487 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.04
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7