(1R,6S)-9-methyl-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 705862
• 分子式: C16H26N4S
• 平均质量: 306.46944
• 单一同位素质量: 306.18781785
• SMILES: c1(ncc(s1)CN1C[C@@H]2N([C@H](CC1)CC2)C)N1CCCC1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C16H26N4S/c1-18-13-4-5-14(18)11-19(9-6-13)12-15-10-17-16(21-15)20-7-2-3-8-20/h10,13-14H,2-9,11-12H2,1H3/t13-,14+/m0/s1
• InChIKey: GVYXGGNPSGTFIP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0850217
• LogD (pH = 7.4): 0.4829075
• Log P: 2.3363771
• 摩尔折射率: 88.833 cm^3
• 极化性: 34.039104 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 0.61
• LOG S: -0.95
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3