(1R,5R)-6-(cyclopropylmethyl)-3-(3-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 852654
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: N1(C(=O)c2c(ccs2)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccsc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H24N2OS/c1-12-6-7-21-16(12)17(20)19-10-14-4-5-15(11-19)18(9-14)8-13-2-3-13/h6-7,13-15H,2-5,8-11H2,1H3/t14-,15-/m1/s1
• InChIKey: PANIMWMEWWSXAE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(3-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(3-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(3-methyl-2-thienyl)carbonyl]-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): -0.09231269
• LogD (pH = 7.4): 1.6276984
• Log P: 2.895324
• 摩尔折射率: 86.6744 cm^3
• 极化性: 33.184467 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: 2.82
• LOG S: -3.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3