2-(adamantan-1-ylsulfanyl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one

• ChemBase编号: 835767
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: N1(C(=O)CSC23CC4CC(C2)CC(C3)C4)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: O=C(N1CC[C@@H]2N[C@H](C1)CC2)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H30N2OS/c22-18(21-4-3-16-1-2-17(11-21)20-16)12-23-19-8-13-5-14(9-19)7-15(6-13)10-19/h13-17,20H,1-12H2/t13?,14?,15?,16-,17+,19?/m1/s1
• InChIKey: VLXGPJPCSWCQEE-JDCLWGPVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-ylsulfanyl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(adamantan-1-ylsulfanyl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethanone
• 别名: (1S*,6R*)-3-[(1-adamantylthio)acetyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.376254
• LogD (pH = 7.4): -1.0707034
• Log P: 1.8600739
• 摩尔折射率: 95.0061 cm^3
• 极化性: 37.88074 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.14
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3