3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 734124
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)CCc2c(ncs2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)CCc1scnc1C
• InChI: InChI=1S/C20H26N4OS/c1-15-19(26-14-22-15)4-5-20(25)24-12-17-2-3-18(24)13-23(11-17)10-16-6-8-21-9-7-16/h6-9,14,17-18H,2-5,10-13H2,1H3/t17-,18+/m0/s1
• InChIKey: RDEUWJIGEAPIIU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1125903
• LogD (pH = 7.4): 0.66341233
• Log P: 1.5425811
• 摩尔折射率: 103.6474 cm^3
• 极化性: 40.08844 Å^3
• 极化表面积: 49.33 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: 1.32
• LOG S: -1.73
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5