(1S,5R)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 790064
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: c1(sc(nc1CC)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCc1nc(sc1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C20H28N4S/c1-3-19-20(25-15(2)22-19)14-23-10-16-7-8-18(13-23)24(11-16)12-17-6-4-5-9-21-17/h4-6,9,16,18H,3,7-8,10-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: AFBVIAITWWJDNX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(2-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): -0.6175025
• LogD (pH = 7.4): 0.9350988
• Log P: 2.666324
• 摩尔折射率: 103.0573 cm^3
• 极化性: 40.323807 Å^3
• 极化表面积: 32.26 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: 1.95
• LOG S: -1.16
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5