dimethyl({4-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-thiazol-2-yl}methyl)amine

• ChemBase编号: 462082
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1csc(n1)CN(C)C)C
• InChI: InChI=1S/C19H30N4OS/c1-14(2)7-8-22-9-15-5-6-16(22)11-23(10-15)19(24)17-13-25-18(20-17)12-21(3)4/h7,13,15-16H,5-6,8-12H2,1-4H3/t15-,16-/m1/s1
• InChIKey: DIBVZHUQBBQTAI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-thiazol-2-yl}methyl)amine
• IUPAC传统名: dimethyl({4-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,3-thiazol-2-yl}methyl)amine
• 别名: N,N-dimethyl-1-(4-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1,3-thiazol-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.165884
• LogD (pH = 7.4): 1.3479935
• Log P: 2.1088965
• 摩尔折射率: 104.6256 cm^3
• 极化性: 39.92767 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.42
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5