N,N-dimethyl-2-[(1S,5R)-6-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 765215
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: n1c(scc1CN1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)c1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C21H28N4OS/c1-23(2)20(26)14-24-10-16-8-9-19(13-24)25(11-16)12-18-15-27-21(22-18)17-6-4-3-5-7-17/h3-7,15-16,19H,8-14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: ZJKDMPYLCKZDRC-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36786935
• LogD (pH = 7.4): 1.4159911
• Log P: 2.215276
• 摩尔折射率: 119.9602 cm^3
• 极化性: 43.280334 Å^3
• 极化表面积: 39.68 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: 2.46
• LOG S: -4.1
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5