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

• ChemBase编号: 318336
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)NCc1sccc1)CC1CC1
• Canonical SMILES: O=C(NCc1cccs1)CCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H29N3OS/c23-19(20-10-18-2-1-9-24-18)7-8-21-11-16-5-6-17(14-21)22(13-16)12-15-3-4-15/h1-2,9,15-17H,3-8,10-14H2,(H,20,23)/t16-,17+/m0/s1
• InChIKey: DXMAWHSRSCNJGC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[(1S*,5R*)-6-(cyclopropylmethyl)-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): -1.9941151
• LogD (pH = 7.4): 0.34218335
• Log P: 2.1570365
• 摩尔折射率: 98.807 cm^3
• 极化性: 38.675014 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: 2.02
• LOG S: -3.46
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7