(1R,5R)-6-(cyclopropylmethyl)-3-(thiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 411086
• 分子式: C16H22N2OS
• 平均质量: 290.42368
• 单一同位素质量: 290.14528433
• SMILES: N1(C(=O)c2cscc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccsc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H22N2OS/c19-16(14-5-6-20-11-14)18-9-13-3-4-15(10-18)17(8-13)7-12-1-2-12/h5-6,11-13,15H,1-4,7-10H2/t13-,15-/m1/s1
• InChIKey: SYBALMUYSVXRGT-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(thiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(thiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(3-thienylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.90853745
• LogD (pH = 7.4): 0.72092336
• Log P: 2.249463
• 摩尔折射率: 81.8491 cm^3
• 极化性: 31.4229 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.16
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3