4-chloro-N,N-dimethyl-5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 583268
• 分子式: C18H29ClN4OS
• 平均质量: 384.96706
• 单一同位素质量: 384.17506025
• SMILES: n1c(sc(c1Cl)CN1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)N(C)C
• InChI: InChI=1S/C18H29ClN4OS/c1-21(2)18-20-17(19)16(25-18)12-23-10-13-3-4-15(23)11-22(9-13)14-5-7-24-8-6-14/h13-15H,3-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: WCAOMPFSCBSLLF-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5963778
• LogD (pH = 7.4): 1.419968
• Log P: 2.7007823
• 摩尔折射率: 105.7082 cm^3
• 极化性: 40.389072 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.43
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4