(1R,5R)-N,N-dimethyl-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 320186
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3sc(nc3)N3CCOCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(s1)N1CCOCC1)N(C)C
• InChI: InChI=1S/C18H29N5O2S/c1-20(2)18(24)23-11-14-3-4-15(12-23)22(10-14)13-16-9-19-17(26-16)21-5-7-25-8-6-21/h9,14-15H,3-8,10-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: DWKIWTGOFLPEAT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0480993
• LogD (pH = 7.4): 0.62588644
• Log P: 1.0375749
• 摩尔折射率: 103.1824 cm^3
• 极化性: 39.28331 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.2
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3