(1R,5R)-6-(2-methoxyethyl)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 492780
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)sc(nc1)CN1CCCC1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C19H30N4O2S/c1-25-9-8-22-11-15-4-5-16(22)13-23(12-15)19(24)17-10-20-18(26-17)14-21-6-2-3-7-21/h10,15-16H,2-9,11-14H2,1H3/t15-,16-/m1/s1
• InChIKey: QUEAUKLUBGBWSR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1283605
• LogD (pH = 7.4): 0.4579751
• Log P: 0.8530614
• 摩尔折射率: 104.248 cm^3
• 极化性: 40.159927 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.34
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6