(1S,5R)-3-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 786947
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1sc(cc1)CN1CCCCC1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C19H29N3OS/c23-19-15-5-4-6-16(20-19)12-22(11-15)14-18-8-7-17(24-18)13-21-9-2-1-3-10-21/h7-8,15-16H,1-6,9-14H2,(H,20,23)/t15-,16+/m1/s1
• InChIKey: LRXIGEANVOVRQB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.077085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0869296
• LogD (pH = 7.4): 0.2179679
• Log P: 2.7302885
• 摩尔折射率: 99.2084 cm^3
• 极化性: 38.6741 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.3
• LOG S: -2.84
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4