(1S,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 706108
• 分子式: C18H22ClN3S
• 平均质量: 347.90538
• 单一同位素质量: 347.1222964
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C18H22ClN3S/c19-18-7-6-17(23-18)13-22-10-14-4-5-16(22)12-21(9-14)11-15-3-1-2-8-20-15/h1-3,6-8,14,16H,4-5,9-13H2/t14-,16+/m0/s1
• InChIKey: UHIMYYUZFQYTIP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-chloro-2-thienyl)methyl]-3-(2-pyridinylmethyl)-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): 0.77057976
• LogD (pH = 7.4): 2.7629416
• Log P: 3.6030428
• 摩尔折射率: 95.2603 cm^3
• 极化性: 37.759293 Å^3
• 极化表面积: 19.37 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: 2.4
• LOG S: -1.48
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4