4-methyl-5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 480562
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)c(nc(s1)N)C
• Canonical SMILES: Nc1sc(c(n1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4OS/c1-15-19(27-21(22)23-15)20(26)25-13-17-9-10-18(25)14-24(12-17)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-14H2,1H3,(H2,22,23)/t17-,18+/m0/s1
• InChIKey: CECWXLDEKZJBGW-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.820475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11399974
• LogD (pH = 7.4): 1.5872524
• Log P: 2.9240735
• 摩尔折射率: 110.5276 cm^3
• 极化性: 41.847313 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.94
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5