4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazabicyclo[3.2.2]nonane

• ChemBase编号: 507972
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: N1(C(=O)c2sc(cc2)C2NCCC2)C2CCN(CC1)CC2
• Canonical SMILES: O=C(N1CCN2CCC1CC2)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C16H23N3OS/c20-16(19-11-10-18-8-5-12(19)6-9-18)15-4-3-14(21-15)13-2-1-7-17-13/h3-4,12-13,17H,1-2,5-11H2
• InChIKey: VLMVMBLYJIYBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazabicyclo[3.2.2]nonane
• IUPAC传统名: 4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazabicyclo[3.2.2]nonane
• 别名: 4-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-1,4-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8131645
• LogD (pH = 7.4): -1.1009989
• Log P: 1.1957536
• 摩尔折射率: 85.5451 cm^3
• 极化性: 32.955902 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.18
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2