(1S,5R)-6-(cyclopropylmethyl)-3-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 777588
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: N1([C@H]2CN(Cc3cnc(c4sccc4)nc3)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: c1csc(c1)c1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H26N4S/c1-2-19(25-7-1)20-21-8-17(9-22-20)11-23-10-16-5-6-18(14-23)24(13-16)12-15-3-4-15/h1-2,7-9,15-16,18H,3-6,10-14H2/t16-,18+/m0/s1
• InChIKey: AZECUZZJTVEMGZ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5592251
• LogD (pH = 7.4): 1.583375
• Log P: 3.1180832
• 摩尔折射率: 113.3795 cm^3
• 极化性: 40.45665 Å^3
• 极化表面积: 32.26 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: 2.69
• LOG S: -3.07
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5