(1R,5R)-6-(cyclopropylmethyl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 698161
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: N1(C(=O)NCc2sccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)NCc1cccs1
• InChI: InChI=1S/C17H25N3OS/c21-17(18-8-16-2-1-7-22-16)20-11-14-5-6-15(12-20)19(10-14)9-13-3-4-13/h1-2,7,13-15H,3-6,8-12H2,(H,18,21)/t14-,15-/m1/s1
• InChIKey: CBBDXTXMKQWTOT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-N-(2-thienylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.183241
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1497145
• LogD (pH = 7.4): 0.33516073
• Log P: 2.1423318
• 摩尔折射率: 89.1487 cm^3
• 极化性: 34.606785 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.68
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4