2-(3-chlorophenyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 861823
• 分子式: C19H22ClN3OS
• 平均质量: 375.91548
• 单一同位素质量: 375.11721102
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H22ClN3OS/c20-16-3-1-2-14(6-16)7-19(24)23-9-15-4-5-18(23)11-22(8-15)10-17-12-25-13-21-17/h1-3,6,12-13,15,18H,4-5,7-11H2/t15-,18+/m0/s1
• InChIKey: OORVGGAZSGHNNY-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-chlorophenyl)acetyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5377405
• LogD (pH = 7.4): 2.6626964
• Log P: 2.7373917
• 摩尔折射率: 100.9563 cm^3
• 极化性: 39.261776 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.02
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4