2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 523096
• 分子式: C17H25N3O3S2
• 平均质量: 383.5287
• 单一同位素质量: 383.13373368
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C17H25N3O3S2/c21-16(8-18-25(22,23)17-2-1-7-24-17)20-11-14-5-6-15(12-20)19(10-14)9-13-3-4-13/h1-2,7,13-15,18H,3-6,8-12H2/t14-,15-/m1/s1
• InChIKey: PCBJDVLGEDHRBT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-{2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}thiophene-2-sulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.666319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.206946
• LogD (pH = 7.4): -0.70737404
• Log P: 0.351428
• 摩尔折射率: 96.892 cm^3
• 极化性: 38.83662 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.82
• LOG S: -3.55
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5