N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide

• ChemBase编号: 703545
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S(=O)(=O)(N1Cc2c(CC1)cccc2)N[C@H]1C[C@@H](C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)[C@H]1CC[C@H](C1)NS(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H27N3O4S/c23-19(21-9-11-26-12-10-21)16-5-6-18(13-16)20-27(24,25)22-8-7-15-3-1-2-4-17(15)14-22/h1-4,16,18,20H,5-14H2/t16-,18+/m0/s1
• InChIKey: YVWFBIOAFZKFBI-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide
• IUPAC传统名: N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
• 别名: N-[(1R*,3S*)-3-(4-morpholinylcarbonyl)cyclopentyl]-3,4-dihydro-2(1H)-isoquinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 11.152745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44343916
• LogD (pH = 7.4): 0.44337335
• Log P: 0.44344136
• 摩尔折射率: 102.7971 cm^3
• 极化性: 40.85082 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.61
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2