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

• ChemBase编号: 491420
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(CC(=O)N(c2ccccc2)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(c1ccccc1)C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H26N4OS/c1-22(18-5-3-2-4-6-18)20(25)13-24-10-16-7-8-19(24)12-23(9-16)11-17-14-26-15-21-17/h2-6,14-16,19H,7-13H2,1H3/t16-,19+/m0/s1
• InChIKey: LMAUVRBBWAYCSB-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.567322
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2530682
• LogD (pH = 7.4): 1.42968
• Log P: 1.8484643
• 摩尔折射率: 104.6362 cm^3
• 极化性: 40.742054 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: 1.47
• LOG S: -3.16
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5