(1S,5R)-6-[(3E)-4-methylhex-3-en-1-yl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 507788
• 分子式: C18H29N3S
• 平均质量: 319.50796
• 单一同位素质量: 319.20821894
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CC/C=C(/CC)\C)Cc1ncsc1
• Canonical SMILES: CC/C(=C/CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)/C
• InChI: InChI=1S/C18H29N3S/c1-3-15(2)5-4-8-21-10-16-6-7-18(21)12-20(9-16)11-17-13-22-14-19-17/h5,13-14,16,18H,3-4,6-12H2,1-2H3/b15-5+/t16-,18+/m0/s1
• InChIKey: OZGBDNZMZZXOLL-JDDKIRPDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3E)-4-methylhex-3-en-1-yl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3E)-4-methylhex-3-en-1-yl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3E)-4-methyl-3-hexen-1-yl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10428106
• LogD (pH = 7.4): 1.8988268
• Log P: 3.166589
• 摩尔折射率: 95.6326 cm^3
• 极化性: 37.08396 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.66
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6