(1R,5R)-N,N-dimethyl-6-(4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 499240
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)c(ncs1)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1scnc1C)N(C)C
• InChI: InChI=1S/C15H22N4O2S/c1-10-13(22-9-16-10)14(20)19-7-11-4-5-12(19)8-18(6-11)15(21)17(2)3/h9,11-12H,4-8H2,1-3H3/t11-,12+/m0/s1
• InChIKey: LIEYJORLOLEVPK-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.04826711
• LogD (pH = 7.4): -0.048252907
• Log P: -0.048252724
• 摩尔折射率: 85.1266 cm^3
• 极化性: 32.099266 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.59
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 1